2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 730283
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(ccn2)N)CCC1)C
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H26N8/c1-23-15(12-24-8-2-3-9-24)21-22-16(23)13-5-4-10-25(11-13)17-19-7-6-14(18)20-17/h6-7,13H,2-5,8-12H2,1H3,(H2,18,19,20)
• InChIKey: AXOWBOBTAJLSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1283157
• LogD (pH = 7.4): 0.36124635
• Log P: 0.71588635
• 摩尔折射率: 101.6721 cm^3
• 极化性: 36.522713 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.23
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4