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

• ChemBase编号: 747317
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)c1c(n[nH]c1)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1c[nH]nc1C)C
• InChI: InChI=1S/C15H20N6O2/c1-9-11(8-16-19-9)14(23)21-6-4-10-12(5-7-21)17-15(20(2)3)18-13(10)22/h8H,4-7H2,1-3H3,(H,16,19)(H,17,18,22)
• InChIKey: LNTLJEATXHFHGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.014969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9275684
• LogD (pH = 7.4): -0.893271
• Log P: -0.8833678
• 摩尔折射率: 88.0189 cm^3
• 极化性: 31.597414 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -0.74
• LOG S: -2.19
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2