N-cycloheptyl-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 729523
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)C2CCCCCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cnc([nH]c1=O)C1CC1)C1CCCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-29-19-10-6-7-16(13-19)15-26(18-8-4-2-3-5-9-18)23(28)20-14-24-21(17-11-12-17)25-22(20)27/h6-7,10,13-14,17-18H,2-5,8-9,11-12,15H2,1H3,(H,24,25,27)
• InChIKey: XTLMTJXSHNZZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-cycloheptyl-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-cycloheptyl-2-cyclopropyl-N-(3-methoxybenzyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3088665
• LogD (pH = 7.4): 3.2982562
• Log P: 3.309006
• 摩尔折射率: 111.1298 cm^3
• 极化性: 43.027073 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.53
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6