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

• ChemBase编号: 501134
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1n[nH]c(=O)cc1)CC2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCc2c(CC1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H20N6O3/c24-15-2-1-14(20-21-15)17(25)23-5-3-12-13(4-6-23)18-11-19-16(12)22-7-9-26-10-8-22/h1-2,11H,3-10H2,(H,21,24)
• InChIKey: GYLWLDXBPJTPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2H-pyridazin-3-one
• 别名: 6-[(4-morpholin-4-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.094832376
• LogD (pH = 7.4): -0.05604104
• Log P: -0.053557128
• 摩尔折射率: 96.4282 cm^3
• 极化性: 35.11299 Å^3
• 极化表面积: 100.02 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: 6
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.55
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 2