4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 563977
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)CCc1ccccn1
• InChI: InChI=1S/C24H29N5OS/c1-17-20-22(26-14-11-18-8-4-3-5-9-18)27-16-28-23(20)31-21(17)24(30)29(2)15-12-19-10-6-7-13-25-19/h6-8,10,13,16H,3-5,9,11-12,14-15H2,1-2H3,(H,26,27,28)
• InChIKey: ZMAUWMFOSJMETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]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: 19.033506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1594
• LogD (pH = 7.4): 4.2043114
• Log P: 4.204915
• 摩尔折射率: 128.1253 cm^3
• 极化性: 47.782734 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.51
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8