N,N-dimethyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 508888
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC1c1ccccn1)C
• InChI: InChI=1S/C17H22N4/c1-20(2)17-9-8-14(12-19-17)13-21-11-5-7-16(21)15-6-3-4-10-18-15/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3
• InChIKey: FVGDFAQHWSCMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69770896
• LogD (pH = 7.4): 2.3055255
• Log P: 2.6054978
• 摩尔折射率: 86.4057 cm^3
• 极化性: 32.96369 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4