N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 575259
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H23N7O2/c25-17(16-22-21-14-4-2-1-3-5-24(14)16)18-11-13-10-15(20-12-19-13)23-6-8-26-9-7-23/h10,12H,1-9,11H2,(H,18,25)
• InChIKey: NNNSAXFIDKZCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.626606
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.15046832
• LogD (pH = 7.4): 0.17517531
• Log P: 0.17550206
• 摩尔折射率: 98.6873 cm^3
• 极化性: 35.624584 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4