2-(dimethylamino)-4-methyl-N-[1-(4-methylphenyl)cyclopropyl]pyrimidine-5-carboxamide

• ChemBase编号: 430347
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(NC(=O)c2c(nc(nc2)N(C)C)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H22N4O/c1-12-5-7-14(8-6-12)18(9-10-18)21-16(23)15-11-19-17(22(3)4)20-13(15)2/h5-8,11H,9-10H2,1-4H3,(H,21,23)
• InChIKey: KBUXYOULDYVXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[1-(4-methylphenyl)cyclopropyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[1-(4-methylphenyl)cyclopropyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[1-(4-methylphenyl)cyclopropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.30763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6684935
• LogD (pH = 7.4): 2.6694672
• Log P: 2.6694796
• 摩尔折射率: 92.4181 cm^3
• 极化性: 34.11057 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: 3.16
• LOG S: -4.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4