6-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 857633
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1n[nH]c(=O)cc1)CC2)NC1CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H20N6O2/c1-10-18-13-7-9-23(17(25)14-4-5-15(24)22-21-14)8-6-12(13)16(19-10)20-11-2-3-11/h4-5,11H,2-3,6-9H2,1H3,(H,22,24)(H,18,19,20)
• InChIKey: INBGIUHXXLWQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.696475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27403796
• LogD (pH = 7.4): 0.66501623
• Log P: 0.6752815
• 摩尔折射率: 94.9545 cm^3
• 极化性: 34.308395 Å^3
• 极化表面积: 99.58 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: 2
• Log P: -0.24
• LOG S: -2.79
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3