N-(1-benzylpyrrolidin-3-yl)-4-(cyclopentylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 435173
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2NC1CCCC1)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCC1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H29N5OS/c1-16-20-22(27-18-9-5-6-10-18)25-15-26-24(20)31-21(16)23(30)28-19-11-12-29(14-19)13-17-7-3-2-4-8-17/h2-4,7-8,15,18-19H,5-6,9-14H2,1H3,(H,28,30)(H,25,26,27)
• InChIKey: BKSPUECVFRMPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-4-(cyclopentylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-4-(cyclopentylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-4-(cyclopentylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0968063
• LogD (pH = 7.4): 3.7502587
• Log P: 4.1266565
• 摩尔折射率: 126.9342 cm^3
• 极化性: 47.87776 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.9
• LOG S: -5.54
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6