2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 677072
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(c(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)cn1)C)N(C)C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cnc(nc1C)N(C)C)cccc2
• InChI: InChI=1S/C17H20N4O2/c1-10-13(9-18-17(19-10)21(2)3)16(23)20-15-12-7-5-4-6-11(12)8-14(15)22/h4-7,9,14-15,22H,8H2,1-3H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: PLRKNHQIAUVBDY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2350584
• LogD (pH = 7.4): 1.2360331
• Log P: 1.2360456
• 摩尔折射率: 89.2184 cm^3
• 极化性: 32.975895 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3