N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 557140
• 分子式: C18H27ClN6
• 平均质量: 362.90018
• 单一同位素质量: 362.19857257
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCn1ncc(c1)Cl
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C18H27ClN6/c1-3-4-17-11-18(23-14(2)22-17)24-8-5-16(6-9-24)20-7-10-25-13-15(19)12-21-25/h11-13,16,20H,3-10H2,1-2H3
• InChIKey: IPPPSIISGCCXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6169199
• LogD (pH = 7.4): 0.5290542
• Log P: 2.981289
• 摩尔折射率: 113.8618 cm^3
• 极化性: 38.80041 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.87
• LOG S: -3.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7