1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 626734
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(N2CCC(CC2)NCCc2ncccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C18H25N5/c1-14-13-15(2)22-18(21-14)23-11-7-17(8-12-23)20-10-6-16-5-3-4-9-19-16/h3-5,9,13,17,20H,6-8,10-12H2,1-2H3
• InChIKey: XZIKPRQGMMPASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-(2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7689748
• LogD (pH = 7.4): -0.8124115
• Log P: 1.5683491
• 摩尔折射率: 93.0692 cm^3
• 极化性: 35.5163 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.37
• LOG S: -1.19
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5