5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 753344
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: C12(C3C=CC2CC3CNC(=O)c2c(c3c(s2)ncnc3NCCCN2CCOCC2)C)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H33N5O2S/c1-16-20-22(26-7-2-8-30-9-11-32-12-10-30)28-15-29-24(20)33-21(16)23(31)27-14-17-13-18-3-4-19(17)25(18)5-6-25/h3-4,15,17-19H,2,5-14H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: IVFMYNNTVZBHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-{[3-(4-morpholinyl)propyl]amino}-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.83351696
• LogD (pH = 7.4): 2.2907906
• Log P: 2.4821844
• 摩尔折射率: 134.0588 cm^3
• 极化性: 50.181583 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.18
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8