7-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 433309
• 分子式: C15H19ClN6O2
• 平均质量: 350.80336
• 单一同位素质量: 350.12580156
• SMILES: c1(C(=O)N2CCc3c(=O)[nH]c(nc3CC2)N(C)C)n(ncc1Cl)C
• Canonical SMILES: CN(c1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C15H19ClN6O2/c1-20(2)15-18-11-5-7-22(6-4-9(11)13(23)19-15)14(24)12-10(16)8-17-21(12)3/h8H,4-7H2,1-3H3,(H,18,19,23)
• InChIKey: SZCSQCXKXQWSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(4-chloro-2-methylpyrazole-3-carbonyl)-2-(dimethylamino)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.765837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39544544
• LogD (pH = 7.4): -0.38368452
• Log P: -0.3670161
• 摩尔折射率: 103.3257 cm^3
• 极化性: 33.574192 Å^3
• 极化表面积: 82.83 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: -0.37
• LOG S: -2.75
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2