4-ethyl-N,N-dimethyl-6-(4-{[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 658923
• 分子式: C19H32N8
• 平均质量: 372.51098
• 单一同位素质量: 372.27499306
• SMILES: n1c(nc(cc1N1CCC(NC(c2ncnn2C)CC)CC1)CC)N(C)C
• Canonical SMILES: CCC(c1ncnn1C)NC1CCN(CC1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C19H32N8/c1-6-14-12-17(24-19(23-14)25(3)4)27-10-8-15(9-11-27)22-16(7-2)18-20-13-21-26(18)5/h12-13,15-16,22H,6-11H2,1-5H3
• InChIKey: NPGKHYDQGWPQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-(4-{[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-(4-{[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-(4-{[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.441031
• LogD (pH = 7.4): 1.6070484
• Log P: 2.6449976
• 摩尔折射率: 122.2488 cm^3
• 极化性: 40.914116 Å^3
• 极化表面积: 75.0 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.99
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7