5-[2-methyl-4-(piperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazol-3-ol

• ChemBase编号: 723048
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(cc(no1)O)C(=O)N1CCc2c(nc(nc2CC1)C)N1CCCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCCCC1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C18H23N5O3/c1-12-19-14-6-10-23(18(25)15-11-16(24)21-26-15)9-5-13(14)17(20-12)22-7-3-2-4-8-22/h11H,2-10H2,1H3,(H,21,24)
• InChIKey: MEKZSUNEDAWUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(piperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazol-3-ol
• IUPAC传统名: 5-[2-methyl-4-(piperidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazol-3-ol
• 别名: 5-[(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.2239795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5536404
• LogD (pH = 7.4): 0.4481761
• Log P: 1.4389043
• 摩尔折射率: 98.8159 cm^3
• 极化性: 35.660305 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 2