N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 673742
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H23N5O3/c1-23(13-7-3-2-4-8-13)16-12(6-5-9-19-16)11-20-17(25)14-10-15(24)22-18(26)21-14/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,20,25)(H2,21,22,24,26)
• InChIKey: ZRSHLEJNUBZBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.819165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4994675
• LogD (pH = 7.4): 1.157147
• Log P: 1.1976416
• 摩尔折射率: 98.2055 cm^3
• 极化性: 36.482704 Å^3
• 极化表面积: 103.43 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: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5