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

• ChemBase编号: 757804
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12c(=O)n(c(nc1CCN(Cc1[nH]nc(c1)C)CC2)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H21N5O/c1-10-8-12(18-17-10)9-20-6-4-13-14(5-7-20)16-11(2)19(3)15(13)21/h8H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: COQLSEDKYRGKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[(3-methyl-1H-pyrazol-5-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-methyl-2H-pyrazol-3-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(3-methyl-1H-pyrazol-5-yl)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: 14.609168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6886826
• LogD (pH = 7.4): -0.9462283
• Log P: -0.35949287
• 摩尔折射率: 83.5959 cm^3
• 极化性: 30.920822 Å^3
• 极化表面积: 64.59 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2