N,N,4-trimethyl-6-(4-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 738619
• 分子式: C18H30N8
• 平均质量: 358.4844
• 单一同位素质量: 358.259343
• SMILES: n1c(nc(cc1N1CCC(NCc2n(cnn2)CCC)CC1)C)N(C)C
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C18H30N8/c1-5-8-26-13-20-23-17(26)12-19-15-6-9-25(10-7-15)16-11-14(2)21-18(22-16)24(3)4/h11,13,15,19H,5-10,12H2,1-4H3
• InChIKey: MKSQCTGINTXVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-(4-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-(4-{[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-(4-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]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): -2.8360703
• LogD (pH = 7.4): 0.14264773
• Log P: 1.1359193
• 摩尔折射率: 107.8668 cm^3
• 极化性: 39.08416 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: 2.09
• LOG S: -2.59
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7