2-(dimethylamino)-4-methyl-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-5-carboxamide

• ChemBase编号: 733822
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-11-14(10-18-17(19-11)21(2)3)16(22)20-15-9-13(15)12-7-5-4-6-8-12/h4-8,10,13,15H,9H2,1-3H3,(H,20,22)/t13-,15+/m0/s1
• InChIKey: RVTHDVLZWZZNAX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.20219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0056014
• LogD (pH = 7.4): 2.0065806
• Log P: 2.0065932
• 摩尔折射率: 87.4413 cm^3
• 极化性: 32.34927 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4