5-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 711345
• 分子式: C20H24N4O2S2
• 平均质量: 416.56016
• 单一同位素质量: 416.13406803
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C
• InChI: InChI=1S/C20H24N4O2S2/c1-11-16-18(23-12(2)15-4-3-9-27-15)21-10-22-20(16)28-17(11)19(26)24-13-5-7-14(25)8-6-13/h3-4,9-10,12-14,25H,5-8H2,1-2H3,(H,24,26)(H,21,22,23)/t12?,13-,14-
• InChIKey: MQNNESMXUOHLOS-KAOCOCSGSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-5-methyl-4-{[1-(2-thienyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614026
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5457757
• LogD (pH = 7.4): 3.5470998
• Log P: 3.5471168
• 摩尔折射率: 113.9277 cm^3
• 极化性: 42.709705 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.62
• LOG S: -5.63
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5