2-[(2,6-dichlorophenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 768935
• 分子式: C15H15Cl2N3O
• 平均质量: 324.2051
• 单一同位素质量: 323.05921748
• SMILES: c12c(=O)[nH]c(nc1CCNCC2)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cc1nc2CCNCCc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C15H15Cl2N3O/c16-11-2-1-3-12(17)10(11)8-14-19-13-5-7-18-6-4-9(13)15(21)20-14/h1-3,18H,4-8H2,(H,19,20,21)
• InChIKey: OWZNSRSKAXRMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(2,6-dichlorobenzyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.457621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1457703
• LogD (pH = 7.4): 0.05502038
• Log P: 1.0218549
• 摩尔折射率: 84.967 cm^3
• 极化性: 32.4356 Å^3
• 极化表面积: 53.49 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.33
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2