(1s,4s)-4-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclohexan-1-ol

• ChemBase编号: 765099
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)N(C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-25(2)20-17-9-12-26(21(28)15-3-5-16(27)6-4-15)13-18(17)23-19(24-20)14-7-10-22-11-8-14/h7-8,10-11,15-16,27H,3-6,9,12-13H2,1-2H3/t15-,16+
• InChIKey: ZNUHVCHSUFASFR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.033914
• LogD (pH = 7.4): 2.0613315
• Log P: 2.0616918
• 摩尔折射率: 119.1916 cm^3
• 极化性: 41.518753 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.76
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3