1-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 694213
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCc2ncccc2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1ccccn1
• InChI: InChI=1S/C19H27N5/c1-3-6-18-22-15(2)13-19(23-18)24-11-8-16(9-12-24)21-14-17-7-4-5-10-20-17/h4-5,7,10,13,16,21H,3,6,8-9,11-12,14H2,1-2H3
• InChIKey: LZGZCEWKBLFWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2393684
• LogD (pH = 7.4): 1.6646099
• Log P: 2.9308307
• 摩尔折射率: 97.9981 cm^3
• 极化性: 37.43187 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.08
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6