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

• ChemBase编号: 696832
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C21H24N4O3S/c1-12(2)9-25(4)21(26)18-13(3)17-19(23-10-24-20(17)29-18)22-8-14-5-6-15-16(7-14)28-11-27-15/h5-7,10,12H,8-9,11H2,1-4H3,(H,22,23,24)
• InChIKey: VZIZHMLOPUWHDI-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-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-isobutyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.506878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.894901
• LogD (pH = 7.4): 3.896303
• Log P: 3.896321
• 摩尔折射率: 114.3431 cm^3
• 极化性: 42.92945 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.62
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5