2-hydroxy-1-{4-[methyl(thiophen-2-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 355250
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(N(Cc3sccc3)C)ncnc1CCN(C(=O)CO)CC2
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)c(ncn2)N(Cc1cccs1)C
• InChI: InChI=1S/C16H20N4O2S/c1-19(9-12-3-2-8-23-12)16-13-4-6-20(15(22)10-21)7-5-14(13)17-11-18-16/h2-3,8,11,21H,4-7,9-10H2,1H3
• InChIKey: BPROTSQKOCQDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[methyl(thiophen-2-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[methyl(thiophen-2-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 2-{4-[methyl(2-thienylmethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0557125
• LogD (pH = 7.4): 1.0984339
• Log P: 1.0990075
• 摩尔折射率: 90.9698 cm^3
• 极化性: 33.790543 Å^3
• 极化表面积: 69.56 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: 1.25
• LOG S: -2.69
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4