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

• ChemBase编号: 644113
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1n[nH]c(=O)cc1)CC2)N1CC=CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCc2c(CC1)ncnc2N1CCC=CC1
• InChI: InChI=1S/C18H20N6O2/c25-16-5-4-15(21-22-16)18(26)24-10-6-13-14(7-11-24)19-12-20-17(13)23-8-2-1-3-9-23/h1-2,4-5,12H,3,6-11H2,(H,22,25)
• InChIKey: GJYHVTWOHPLUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[4-(3,6-dihydropyridin-1(2H)-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: 9.696436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.767563
• LogD (pH = 7.4): 0.806805
• Log P: 0.80929524
• 摩尔折射率: 100.4583 cm^3
• 极化性: 35.967396 Å^3
• 极化表面积: 90.79 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: 1
• Log P: -0.53
• LOG S: -2.63
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2