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

• ChemBase编号: 534189
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: n12c(nnc1CCC2)CNc1nc(c(cn1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H21N7/c1-15-4-6-17(7-5-15)21-18(16-8-10-23-11-9-16)13-24-22(26-21)25-14-20-28-27-19-3-2-12-29(19)20/h4-11,13H,2-3,12,14H2,1H3,(H,24,25,26)
• InChIKey: NZKOELZPGYYODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-5-(pyridin-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-5-(pyridin-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-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.520209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4203746
• LogD (pH = 7.4): 2.4691474
• Log P: 2.4698112
• 摩尔折射率: 114.9901 cm^3
• 极化性: 44.486126 Å^3
• 极化表面积: 81.41 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: 1.38
• LOG S: -3.17
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5