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

• ChemBase编号: 487702
• 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(NCc2ccncc2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C19H27N5/c1-3-4-18-22-15(2)13-19(23-18)24-11-7-17(8-12-24)21-14-16-5-9-20-10-6-16/h5-6,9-10,13,17,21H,3-4,7-8,11-12,14H2,1-2H3
• InChIKey: KKSNYHIBLCFMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-4-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): -1.775726
• LogD (pH = 7.4): 0.6733008
• Log P: 2.7717202
• 摩尔折射率: 98.5203 cm^3
• 极化性: 37.430767 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