2-[4-methyl-6-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyrimidin-2-yl]phenol

• ChemBase编号: 512152
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(cc(n1)C)NCc1n2c(nn1)CCCCC2)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2nnc3n2CCCCC3)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H22N6O/c1-13-11-16(22-19(21-13)14-7-4-5-8-15(14)26)20-12-18-24-23-17-9-3-2-6-10-25(17)18/h4-5,7-8,11,26H,2-3,6,9-10,12H2,1H3,(H,20,21,22)
• InChIKey: YNXQNPZOOGOKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyrimidin-2-yl]phenol
• 别名: 2-{4-methyl-6-[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.352512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.286337
• LogD (pH = 7.4): 2.2539623
• Log P: 2.4506857
• 摩尔折射率: 113.7584 cm^3
• 极化性: 38.009007 Å^3
• 极化表面积: 88.75 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: 2
• Log P: 2.55
• LOG S: -2.54
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4