N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 517442
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1c(nc(cc1N1CCC(NC(c2nc([nH]n2)C)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H30N8/c1-13-12-17(23-19(20-13)27-8-4-5-9-27)26-10-6-16(7-11-26)21-14(2)18-22-15(3)24-25-18/h12,14,16,21H,4-11H2,1-3H3,(H,22,24,25)
• InChIKey: SDTVDLGWQAEWOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.058023
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2013338
• LogD (pH = 7.4): 1.6792691
• Log P: 2.146622
• 摩尔折射率: 110.0473 cm^3
• 极化性: 40.191063 Å^3
• 极化表面积: 85.86 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.56
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 5