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

• ChemBase编号: 847471
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(c(C(=O)N[C@H]2c3c(CC2)cccc3)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-11-14(10-18-17(19-11)21(2)3)16(22)20-15-9-8-12-6-4-5-7-13(12)15/h4-7,10,15H,8-9H2,1-3H3,(H,20,22)/t15-/m1/s1
• InChIKey: TTYFTVDQOAXQJR-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.172417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3099606
• LogD (pH = 7.4): 2.3109367
• Log P: 2.3109493
• 摩尔折射率: 87.8569 cm^3
• 极化性: 32.34451 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3