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

• ChemBase编号: 509268
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN1CCCC1)CC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-3-27-17(14-25-10-4-5-11-25)23-24-18(27)15-7-12-26(13-8-15)19-21-9-6-16(20-2)22-19/h6,9,15H,3-5,7-8,10-14H2,1-2H3,(H,20,21,22)
• InChIKey: FTBKFCVAPAKBFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6157217
• LogD (pH = 7.4): 0.8826147
• Log P: 1.218491
• 摩尔折射率: 112.0681 cm^3
• 极化性: 40.198486 Å^3
• 极化表面积: 75.0 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.52
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6