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

• ChemBase编号: 399897
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c12c(=O)[nH]c(nc1CCN(CC2)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H21N3OS/c1-12-18-16-8-10-20(9-7-15(16)17(21)19-12)11-13-3-5-14(22-2)6-4-13/h3-6H,7-11H2,1-2H3,(H,18,19,21)
• InChIKey: RCHNQTJVTMHANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-[4-(methylthio)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.322188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.25219
• LogD (pH = 7.4): 0.4772215
• Log P: 1.3785039
• 摩尔折射率: 93.3017 cm^3
• 极化性: 35.38967 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.58
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3