N-cyclopentyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 589713
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1c(CNc2ncnc3c2c(C)c(s3)C(=O)NC2CCCC2)cccc1OC
• InChI: InChI=1S/C22H26N4O3S/c1-13-17-20(23-11-14-7-6-10-16(28-2)18(14)29-3)24-12-25-22(17)30-19(13)21(27)26-15-8-4-5-9-15/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: UKVOXRFSCBUVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopentyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopentyl-4-[(2,3-dimethoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.73548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8430345
• LogD (pH = 7.4): 3.8444495
• Log P: 3.8444676
• 摩尔折射率: 119.2749 cm^3
• 极化性: 44.76941 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.57
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5