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

• ChemBase编号: 855277
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H23N5O3/c1-10-12-5-3-4-6-14(12)22-15(20-10)7-8-19-16(24)9-13-11(2)21-18(26)23-17(13)25/h3-9H2,1-2H3,(H,19,24)(H2,21,23,25,26)
• InChIKey: FLVQSAKANKBTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9380045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.45418552
• LogD (pH = 7.4): 0.45329437
• Log P: 0.45454434
• 摩尔折射率: 96.2677 cm^3
• 极化性: 36.079453 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 5