N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 691248
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1c(Cl)cccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccccc1Cl)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13-11-14(2)22(19(25)21-13)10-9-18(24)23(16-7-8-16)12-15-5-3-4-6-17(15)20/h3-6,11,16H,7-10,12H2,1-2H3
• InChIKey: QVHQVOHJOCWDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-(2-chlorobenzyl)-N-cyclopropyl-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.184905
• LogD (pH = 7.4): 2.1849053
• Log P: 2.1849053
• 摩尔折射率: 99.2993 cm^3
• 极化性: 37.59335 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3