4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 849640
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H17N5O3/c1-10-19-14-7-9-23(8-6-13(14)16(24)20-10)18(26)15-11-4-2-3-5-12(11)17(25)22-21-15/h2-5H,6-9H2,1H3,(H,22,25)(H,19,20,24)
• InChIKey: WICLMWKWYOJCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2H-phthalazin-1-one
• 别名: 2-methyl-7-[(4-oxo-3,4-dihydrophthalazin-1-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: 9.219899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41840798
• LogD (pH = 7.4): -0.42410794
• Log P: -0.41832903
• 摩尔折射率: 95.3489 cm^3
• 极化性: 34.907764 Å^3
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 1