1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 673081
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2cn(C)c(=O)[nH]c2=O)nc2c1CCCC2
• InChI: InChI=1S/C17H21N5O3/c1-10-11-5-3-4-6-13(11)20-14(19-10)7-8-18-15(23)12-9-22(2)17(25)21-16(12)24/h9H,3-8H2,1-2H3,(H,18,23)(H,21,24,25)
• InChIKey: JNWXEZXDRHPXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 90.7961 cm^3
• 极化性: 34.249123 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.9771185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58494204
• LogD (pH = 7.4): 0.5741739
• Log P: 0.5854288

Provided by Chembridge

• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.85