1-{4-[(1-hydroxyhexan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 572110
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(CO)CCCC
• Canonical SMILES: CCCCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)CO
• InChI: InChI=1S/C20H27N5O2/c1-3-4-7-16(13-26)22-20-17-8-10-25(14(2)27)12-18(17)23-19(24-20)15-6-5-9-21-11-15/h5-6,9,11,16,26H,3-4,7-8,10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: JFHQZWHPNKRZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-hydroxyhexan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1-hydroxyhexan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 2-[(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]hexan-1-ol

理论计算性质

JChem

• Acid pKa: 15.104279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8130413
• LogD (pH = 7.4): 1.8352848
• Log P: 1.8355755
• 摩尔折射率: 116.5222 cm^3
• 极化性: 40.406815 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.9
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7