N-[3-(azepan-1-yl)propyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 354891
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCCN1CCCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-17-8-10-18(11-9-17)20-23-16-19(21(27)24-20)22(28)25(2)12-7-15-26-13-5-3-4-6-14-26/h8-11,16H,3-7,12-15H2,1-2H3,(H,23,24,27)
• InChIKey: VJCKGPGNWKLBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)propyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(azepan-1-yl)propyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(3-azepan-1-ylpropyl)-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.818332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93373936
• LogD (pH = 7.4): 2.2902544
• Log P: 4.2376757
• 摩尔折射率: 123.9683 cm^3
• 极化性: 43.237602 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6