N4-methyl-N4-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase编号: 667307
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(nc(cc(n1)N)N(CCCc1cn(nc1)C)C)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H25N7/c1-21(7-5-6-13-11-18-22(2)12-13)15-10-14(17)19-16(20-15)23-8-3-4-9-23/h10-12H,3-9H2,1-2H3,(H2,17,19,20)
• InChIKey: WGTMDWDXHUOAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-methyl-N4-[3-(1-methylpyrazol-4-yl)propyl]-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3379415
• LogD (pH = 7.4): 2.4946897
• Log P: 2.5959587
• 摩尔折射率: 107.2659 cm^3
• 极化性: 34.04528 Å^3
• 极化表面积: 76.1 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.62
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6