4-methyl-6-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 615320
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1n(cc(n1)CN1CCN(c2nc(nc(c2)C)N)CC1)c1ccccc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N8/c1-14-11-17(21-18(19)20-14)25-9-7-24(8-10-25)12-15-13-26(23-22-15)16-5-3-2-4-6-16/h2-6,11,13H,7-10,12H2,1H3,(H2,19,20,21)
• InChIKey: HFSRJGZOTMZAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1829184
• LogD (pH = 7.4): 1.3926272
• Log P: 2.0914743
• 摩尔折射率: 103.5615 cm^3
• 极化性: 38.371983 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.21
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4