2,3-dimethyl-7-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 587919
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(=O)n(c(nc1CCN(Cc1oc(c3[nH]ncc3)cc1)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C18H21N5O2/c1-12-20-15-7-10-23(9-6-14(15)18(24)22(12)2)11-13-3-4-17(25-13)16-5-8-19-21-16/h3-5,8H,6-7,9-11H2,1-2H3,(H,19,21)
• InChIKey: AOXPYXCZKDRHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 10.234824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9007058
• LogD (pH = 7.4): -1.2011019
• Log P: -0.0710068
• 摩尔折射率: 96.409 cm^3
• 极化性: 36.970226 Å^3
• 极化表面积: 77.73 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3