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

• ChemBase编号: 637633
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NCC1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c1-15-18-20(24-12-10-17-9-5-6-11-23-17)26-14-27-22(18)29-19(15)21(28)25-13-16-7-3-2-4-8-16/h5-6,9,11,14,16H,2-4,7-8,10,12-13H2,1H3,(H,25,28)(H,24,26,27)
• InChIKey: QKFVKIQPSJWOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(cyclohexylmethyl)-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7711008
• LogD (pH = 7.4): 4.015885
• Log P: 4.0202036
• 摩尔折射率: 117.7006 cm^3
• 极化性: 44.268192 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: 4.52
• LOG S: -6.64
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7