1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 602125
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1c2c(CCC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NC2CCCc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C17H19N3O3/c1-19-14(10-15(21)20(2)17(19)23)16(22)18-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,18,22)
• InChIKey: ZEGCIUOHBPWZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.931895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3496869
• LogD (pH = 7.4): 1.3496871
• Log P: 1.3496871
• 摩尔折射率: 86.5813 cm^3
• 极化性: 32.45521 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.24
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 2