N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 832665
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C14H22N4O/c1-8(2)13-16-7-12(9(3)17-13)14(19)18-11-5-4-10(15)6-11/h7-8,10-11H,4-6,15H2,1-3H3,(H,18,19)/t10-,11-/m1/s1
• InChIKey: DBVTWLCWYDMNCP-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.680948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4664843
• LogD (pH = 7.4): -1.7868097
• Log P: 0.7249021
• 摩尔折射率: 74.8113 cm^3
• 极化性: 28.595171 Å^3
• 极化表面积: 80.9 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: 0.27
• LOG S: -2.65
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3