N,1,3-trimethyl-2,6-dioxo-N-[1-(pyridin-3-yl)pentyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 739938
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cc(=O)n(c(=O)n1C)C)C)c1cccnc1
• InChI: InChI=1S/C18H24N4O3/c1-5-6-9-14(13-8-7-10-19-12-13)20(2)17(24)15-11-16(23)22(4)18(25)21(15)3/h7-8,10-12,14H,5-6,9H2,1-4H3
• InChIKey: GNIRERLYNUJFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-2,6-dioxo-N-[1-(pyridin-3-yl)pentyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-2,6-dioxo-N-[1-(pyridin-3-yl)pentyl]pyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-2,6-dioxo-N-(1-pyridin-3-ylpentyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1265358
• LogD (pH = 7.4): 1.1941795
• Log P: 1.1951326
• 摩尔折射率: 95.2841 cm^3
• 极化性: 36.04669 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 1.39
• LOG S: -1.6
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 6