N,N-diethyl-3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 643624
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c12c(sc(c1C)C(=O)N(CC)CC)ncn(c2=O)C[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C[C@H]1CCCC[C@H]1O)CC
• InChI: InChI=1S/C19H27N3O3S/c1-4-21(5-2)19(25)16-12(3)15-17(26-16)20-11-22(18(15)24)10-13-8-6-7-9-14(13)23/h11,13-14,23H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: DPEAAUDVHAZFQE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-3-{[cis-2-hydroxycyclohexyl]methyl}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.909497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.321369
• LogD (pH = 7.4): 2.3214455
• Log P: 2.3214464
• 摩尔折射率: 104.5718 cm^3
• 极化性: 38.477642 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 1.13
• LOG S: -2.92
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5