4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 645882
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C17H22N8/c1-4-25-12(3)16(11(2)23-25)13-7-8-18-17(20-13)19-10-15-22-21-14-6-5-9-24(14)15/h7-8H,4-6,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: GYMBIUBRGMIQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.381463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63898844
• LogD (pH = 7.4): 0.6423925
• Log P: 0.64243644
• 摩尔折射率: 110.3628 cm^3
• 极化性: 36.576168 Å^3
• 极化表面积: 86.34 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: 1
• Log P: -0.26
• LOG S: -2.76
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5