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

• ChemBase编号: 756660
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(ncc(CN(C(c2ncccc2)C)C)cn1)N1CCCCC1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H25N5/c1-15(17-8-4-5-9-19-17)22(2)14-16-12-20-18(21-13-16)23-10-6-3-7-11-23/h4-5,8-9,12-13,15H,3,6-7,10-11,14H2,1-2H3
• InChIKey: AFVBWABBPZONKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5880607
• LogD (pH = 7.4): 2.7110054
• Log P: 2.785365
• 摩尔折射率: 94.209 cm^3
• 极化性: 35.745186 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.35
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5