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

• ChemBase编号: 332389
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12c(=O)n(c(nc1CCN(Cc1scc(C#CCO)c1)CC2)C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-19-17-6-8-21(7-5-16(17)18(23)20(13)2)11-15-10-14(12-24-15)4-3-9-22/h10,12,22H,5-9,11H2,1-2H3
• InChIKey: QLKOMZFUEKRPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-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: 14.091496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1220427
• LogD (pH = 7.4): -0.417118
• Log P: 0.90432745
• 摩尔折射率: 94.7772 cm^3
• 极化性: 36.046932 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4