7-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 627219
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(=O)n(c(nc1CCN(CC2)Cc1ccc(C#CCCO)cc1)C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H25N3O2/c1-16-22-20-11-13-24(12-10-19(20)21(26)23(16)2)15-18-8-6-17(7-9-18)5-3-4-14-25/h6-9,25H,4,10-15H2,1-2H3
• InChIKey: WRXKSXPVVZRSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.819513
• LogD (pH = 7.4): -0.15114394
• Log P: 1.2801073
• 摩尔折射率: 102.6423 cm^3
• 极化性: 39.2233 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5