N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 627245
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N7O3/c24-14-11(9-19-16(26)20-14)4-7-18-15(25)13-10-23(22-21-13)8-5-12-3-1-2-6-17-12/h9-10,12,17H,1-8H2,(H,18,25)(H2,19,20,24,26)
• InChIKey: YXTXAULQPLGUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.863746
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.0800166
• LogD (pH = 7.4): -3.6588936
• Log P: -1.6940714
• 摩尔折射率: 104.9183 cm^3
• 极化性: 35.333065 Å^3
• 极化表面积: 130.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.99
• LOG S: -2.3
• 极化表面积: 137.56 Å^2
• 可自由旋转的化学键: 7