N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 667358
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C18H28N6/c1-3-4-15-11-21-14(2)23-18(15)24-9-6-16(7-10-24)20-8-5-17-12-19-13-22-17/h11-13,16,20H,3-10H2,1-2H3,(H,19,22)
• InChIKey: BTRBKCSOEOFPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.391519
• LogD (pH = 7.4): -0.25913048
• Log P: 2.239937
• 摩尔折射率: 98.233 cm^3
• 极化性: 36.906303 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.71
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7