2-cyclopropyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 780967
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2c(nc(nc2)C2CC2)O)CC1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)c1nnc2n1CCCCC2)C1CC1
• InChI: InChI=1S/C20H26N6O2/c27-19-15(12-21-17(22-19)13-5-6-13)20(28)25-10-7-14(8-11-25)18-24-23-16-4-2-1-3-9-26(16)18/h12-14H,1-11H2,(H,21,22,27)
• InChIKey: DKIZHKFDMGZCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.891653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1687453
• LogD (pH = 7.4): 2.169109
• Log P: 2.1692517
• 摩尔折射率: 106.7547 cm^3
• 极化性: 39.086693 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3