1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one

• ChemBase编号: 532118
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CO)CC2)N(C)C
• Canonical SMILES: OCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C16H19N5O2/c1-20(2)16-12-5-7-21(14(23)10-22)9-13(12)18-15(19-16)11-4-3-6-17-8-11/h3-4,6,8,22H,5,7,9-10H2,1-2H3
• InChIKey: ADBFKVQSMYUFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethanone
• 别名: 2-[4-(dimethylamino)-2-(3-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.6307535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.604569
• LogD (pH = 7.4): 0.6263958
• Log P: 0.6266811
• 摩尔折射率: 98.0221 cm^3
• 极化性: 33.05 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.8
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3