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

• ChemBase编号: 525650
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c12c(=O)n(c(nc1CCN(c1cc(n3nccc3)ncn1)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C17H19N7O/c1-12-21-14-5-9-23(8-4-13(14)17(25)22(12)2)15-10-16(19-11-18-15)24-7-3-6-20-24/h3,6-7,10-11H,4-5,8-9H2,1-2H3
• InChIKey: XLGCTXXTOGFWOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45655176
• LogD (pH = 7.4): 0.7961209
• Log P: 0.8028222
• 摩尔折射率: 96.9784 cm^3
• 极化性: 34.761887 Å^3
• 极化表面积: 79.51 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.61
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2