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

• ChemBase编号: 692669
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cnc(nc2)NCC)CCC1)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H27N9/c1-3-21-19-22-9-15(10-23-19)11-27-7-4-5-16(12-27)18-25-24-17(26(18)2)13-28-8-6-20-14-28/h6,8-10,14,16H,3-5,7,11-13H2,1-2H3,(H,21,22,23)
• InChIKey: GHBCFWWOYBYKHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8591774
• LogD (pH = 7.4): -0.63639855
• Log P: 0.09577869
• 摩尔折射率: 112.0951 cm^3
• 极化性: 40.600574 Å^3
• 极化表面积: 89.58 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.29
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 7