1-(pyrimidin-2-yl)-N-(quinolin-8-ylmethyl)piperidin-3-amine

• ChemBase编号: 602457
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: N1(c2ncccn2)CC(NCc2c3ncccc3ccc2)CCC1
• Canonical SMILES: c1cnc(nc1)N1CCCC(C1)NCc1cccc2c1nccc2
• InChI: InChI=1S/C19H21N5/c1-5-15-7-2-9-20-18(15)16(6-1)13-23-17-8-3-12-24(14-17)19-21-10-4-11-22-19/h1-2,4-7,9-11,17,23H,3,8,12-14H2
• InChIKey: WNQXNURALRVPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-(quinolin-8-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-(quinolin-8-ylmethyl)piperidin-3-amine
• 别名: 1-(2-pyrimidinyl)-N-(8-quinolinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34255603
• LogD (pH = 7.4): 0.8080142
• Log P: 2.8198543
• 摩尔折射率: 95.5664 cm^3
• 极化性: 37.77574 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.87
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4