N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 419074
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H28N8O2/c1-13-4-7-24(8-5-13)11-16-21-22-23-26(16)12-17(27)19-6-9-25-15(3)10-14(2)20-18(25)28/h10,13H,4-9,11-12H2,1-3H3,(H,19,27)
• InChIKey: AKDDJRULWMVAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.003958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6861572
• LogD (pH = 7.4): -0.7780087
• Log P: -0.7367306
• 摩尔折射率: 119.2005 cm^3
• 极化性: 39.732494 Å^3
• 极化表面积: 108.61 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: 7
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.99
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 7