N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 759501
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: c12c(c(sc1ncnc2N(CCc1ncccc1)C)C(=O)NCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N(CCc1ccccn1)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C25H25N5O3S/c1-16-21-23(30(2)12-10-17-7-5-6-11-26-17)28-15-29-25(21)34-22(16)24(31)27-13-18-14-32-19-8-3-4-9-20(19)33-18/h3-9,11,15,18H,10,12-14H2,1-2H3,(H,27,31)
• InChIKey: FLEZUEBZTXHCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-4-{methyl[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.588022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6683352
• LogD (pH = 7.4): 3.9115224
• Log P: 3.9158065
• 摩尔折射率: 130.907 cm^3
• 极化性: 49.70796 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.11
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 7