dimethyl[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]amine

• ChemBase编号: 606539
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(Cc2cnc(nc2)c2ncccc2)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C19H27N5/c1-23(2)12-9-17-7-4-6-11-24(17)15-16-13-21-19(22-14-16)18-8-3-5-10-20-18/h3,5,8,10,13-14,17H,4,6-7,9,11-12,15H2,1-2H3
• InChIKey: ZWLGBUXEOOKWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7512417
• LogD (pH = 7.4): -0.10658205
• Log P: 2.413335
• 摩尔折射率: 108.8439 cm^3
• 极化性: 38.69845 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.16
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6