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

• ChemBase编号: 414509
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)C)O
• InChI: InChI=1S/C18H23N5O3/c1-12(25)23-8-6-14-16(10-23)20-17(15-5-3-4-7-19-15)21-18(14)22(2)9-13(26)11-24/h3-5,7,13,24,26H,6,8-11H2,1-2H3
• InChIKey: GHYMDMZOXUUYCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9848995
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.49181485
• LogD (pH = 7.4): 0.49304774
• Log P: 0.4930636
• 摩尔折射率: 108.2027 cm^3
• 极化性: 37.371254 Å^3
• 极化表面积: 102.68 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: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.41
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5