2-methoxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 818647
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)c2cnc(nc2)OC)cccn1
• Canonical SMILES: COc1ncc(cn1)C(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C18H24N6O2/c1-23-7-4-8-24(10-9-23)16-14(5-3-6-19-16)11-20-17(25)15-12-21-18(26-2)22-13-15/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,20,25)
• InChIKey: ZZNLIWHCUVHNRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.151174
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1562831
• LogD (pH = 7.4): -0.30411345
• Log P: 0.761548
• 摩尔折射率: 101.2199 cm^3
• 极化性: 37.442802 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.2
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5