6-[2-amino-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 563761
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nc(nc2c1CCN(C(=O)c1n[nH]c(=O)cc1)CC2)N)N1CC=CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CC=CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H19N7O2/c18-17-19-12-6-10-24(16(26)13-3-4-14(25)22-21-13)9-5-11(12)15(20-17)23-7-1-2-8-23/h1-4H,5-10H2,(H,22,25)(H2,18,19,20)
• InChIKey: OWNAVEQHCGKZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-amino-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-amino-4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[2-amino-4-(2,5-dihydro-1H-pyrrol-1-yl)-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: 9.696715
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63165617
• LogD (pH = 7.4): 0.3165678
• Log P: 0.37049413
• 摩尔折射率: 100.3497 cm^3
• 极化性: 35.291855 Å^3
• 极化表面积: 116.81 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: 2
• Log P: -0.95
• LOG S: -2.27
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 2