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

• ChemBase编号: 328539
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O/c1-14-17(13-21-18(22-14)15-6-4-9-20-12-15)19(25)24-10-5-7-16(8-11-24)23(2)3/h4,6,9,12-13,16H,5,7-8,10-11H2,1-3H3
• InChIKey: RDBVZDNYLAYZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]azepan-4-amine
• 别名: N,N-dimethyl-1-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4393005
• LogD (pH = 7.4): -1.2501981
• Log P: 1.1235763
• 摩尔折射率: 109.5355 cm^3
• 极化性: 38.051903 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3