1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepan-3-amine

• ChemBase编号: 669591
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-12-15(17(23)22-8-3-2-6-14(18)11-22)10-20-16(21-12)13-5-4-7-19-9-13/h4-5,7,9-10,14H,2-3,6,8,11,18H2,1H3
• InChIKey: QVXYGJWFPTYXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepan-3-amine
• IUPAC传统名: 1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepan-3-amine
• 别名: 1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4715433
• LogD (pH = 7.4): -1.3213373
• Log P: 0.6709033
• 摩尔折射率: 99.2018 cm^3
• 极化性: 34.367294 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.75
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2