4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methyl-N-[3-(morpholin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 447527
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2)NCCCN1CCOCC1
• InChI: InChI=1S/C24H29N5O4S/c1-16-20-22(26-13-17-14-32-18-5-2-3-6-19(18)33-17)27-15-28-24(20)34-21(16)23(30)25-7-4-8-29-9-11-31-12-10-29/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,25,30)(H,26,27,28)
• InChIKey: JFQQNSZKJKEOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methyl-N-[3-(morpholin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methyl-N-[3-(morpholin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methyl-N-[3-(4-morpholinyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.1915686
• Log P: 2.3153594
• 摩尔折射率: 131.9983 cm^3
• 极化性: 49.96897 Å^3
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.628791
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.8829875

Provided by Chembridge

• Log P: 3.64
• LOG S: -4.67
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2