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

• ChemBase编号: 553446
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCc1ccncc1
• InChI: InChI=1S/C22H25N5OS/c1-15-18-20(24-12-9-16-5-3-2-4-6-16)26-14-27-22(18)29-19(15)21(28)25-13-17-7-10-23-11-8-17/h5,7-8,10-11,14H,2-4,6,9,12-13H2,1H3,(H,25,28)(H,24,26,27)
• InChIKey: CTWJGVSFSYIRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methyl-N-(4-pyridinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.562595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5515115
• LogD (pH = 7.4): 3.661114
• Log P: 3.6627545
• 摩尔折射率: 119.0514 cm^3
• 极化性: 44.098217 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.44
• LOG S: -6.43
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7