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

• ChemBase编号: 479762
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C)CC2)N(CCO)C
• Canonical SMILES: OCCN(c1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O2/c1-12(24)22-7-5-14-15(11-22)19-16(13-4-3-6-18-10-13)20-17(14)21(2)8-9-23/h3-4,6,10,23H,5,7-9,11H2,1-2H3
• InChIKey: OIUMPFMOUCIIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxyethyl)(methyl)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-[(2-hydroxyethyl)(methyl)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)(methyl)amino]ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.577163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7164688
• LogD (pH = 7.4): 0.7369184
• Log P: 0.73718506
• 摩尔折射率: 102.6122 cm^3
• 极化性: 34.887943 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.89
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4