2-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 613259
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: COCC(N(C(=O)c1cnc([nH]c1=O)C1CC1)C)c1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-21(14(10-24-2)13-5-3-4-8-18-13)17(23)12-9-19-15(11-6-7-11)20-16(12)22/h3-5,8-9,11,14H,6-7,10H2,1-2H3,(H,19,20,22)
• InChIKey: VWUMTVUCKWLHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23913378
• LogD (pH = 7.4): 0.24071158
• Log P: 0.25161824
• 摩尔折射率: 87.1611 cm^3
• 极化性: 33.698254 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -0.72
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6