N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 537541
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H30N4O2/c1-16-7-4-5-9-19(16)10-12-26-11-6-8-18(15-26)14-25(3)22(28)20-13-23-17(2)24-21(20)27/h4-5,7,9,13,18H,6,8,10-12,14-15H2,1-3H3,(H,23,24,27)
• InChIKey: QLKGFVZYYJEHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.860324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5662168
• LogD (pH = 7.4): -0.17622699
• Log P: 1.0243682
• 摩尔折射率: 111.6187 cm^3
• 极化性: 42.610394 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.38
• LOG S: -3.17
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6