N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 730115
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(c1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-15-24-19(16-8-10-22-11-9-16)12-20(25-15)27(2)14-18-13-23-26-21(18)17-6-4-3-5-7-17/h3-7,12-13,16,22H,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: OTPXZRWDWXMIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.47133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23816703
• LogD (pH = 7.4): 1.1799414
• Log P: 3.6775079
• 摩尔折射率: 110.1761 cm^3
• 极化性: 42.425648 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.93
• LOG S: -3.34
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5