4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 725904
• 分子式: C24H23N5O3S
• 平均质量: 461.53612
• 单一同位素质量: 461.15216062
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C24H23N5O3S/c1-15-20-22(26-12-16-6-7-18-19(11-16)32-14-31-18)27-13-28-23(20)33-21(15)24(30)29(2)10-8-17-5-3-4-9-25-17/h3-7,9,11,13H,8,10,12,14H2,1-2H3,(H,26,27,28)
• InChIKey: XOKGXTCKTLNZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.506872
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4319103
• LogD (pH = 7.4): 3.4767008
• Log P: 3.477303
• 摩尔折射率: 127.2318 cm^3
• 极化性: 47.93794 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: 2.58
• LOG S: -4.89
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 7