N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 559756
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-3-25-13-19(7-5-8-19)12-22-18(24)16-11-21-17(23-14(16)2)15-6-4-9-20-10-15/h4,6,9-11H,3,5,7-8,12-13H2,1-2H3,(H,22,24)
• InChIKey: MGMBCXDCYJQNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6398422
• LogD (pH = 7.4): 1.6480529
• Log P: 1.6481591
• 摩尔折射率: 106.7587 cm^3
• 极化性: 37.217175 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.23
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7