3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 580173
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(=O)n(cnc2c1cncc2)CCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C15H20N4O2/c20-10-12-3-1-2-6-18(12)7-8-19-11-17-14-4-5-16-9-13(14)15(19)21/h4-5,9,11-12,20H,1-3,6-8,10H2
• InChIKey: YBJZKHWGMRHDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.112636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2450197
• LogD (pH = 7.4): -0.52948356
• Log P: -0.030578855
• 摩尔折射率: 81.7628 cm^3
• 极化性: 30.251577 Å^3
• 极化表面积: 69.03 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: 1
• Log P: 0.12
• LOG S: -2.72
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4