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

• ChemBase编号: 774529
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(ccn2)NCC)CCC1)C
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H25N9/c1-3-20-15-6-7-21-18(22-15)27-9-4-5-14(11-27)17-24-23-16(25(17)2)12-26-10-8-19-13-26/h6-8,10,13-14H,3-5,9,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: PLAXBTQWVOEHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.88493484
• LogD (pH = 7.4): 0.6458225
• Log P: 0.8568833
• 摩尔折射率: 108.2945 cm^3
• 极化性: 38.384514 Å^3
• 极化表面积: 89.58 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: 2.16
• LOG S: -3.72
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 6