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

• ChemBase编号: 457556
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(nc2c(c1NCCO)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: OCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C16H19N5O2/c1-11(23)21-8-5-12-14(10-21)19-16(13-4-2-3-6-17-13)20-15(12)18-7-9-22/h2-4,6,22H,5,7-10H2,1H3,(H,18,19,20)
• InChIKey: KIPOANYJHUYSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxyethyl)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-hydroxyethyl)amino]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 2-{[7-acetyl-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.584727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47697768
• LogD (pH = 7.4): 0.4784874
• Log P: 0.4785067
• 摩尔折射率: 98.0054 cm^3
• 极化性: 33.056767 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.14
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4