3-[(1-ethylpiperidin-3-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 848934
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(=O)c2c(nc1)ccnc2)CC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C15H20N4O/c1-2-18-7-3-4-12(9-18)10-19-11-17-14-5-6-16-8-13(14)15(19)20/h5-6,8,11-12H,2-4,7,9-10H2,1H3
• InChIKey: QPEDLPIPHBWWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethylpiperidin-3-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(1-ethylpiperidin-3-yl)methyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[(1-ethylpiperidin-3-yl)methyl]pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5594113
• LogD (pH = 7.4): -0.940767
• Log P: 0.616517
• 摩尔折射率: 80.5581 cm^3
• 极化性: 29.614513 Å^3
• 极化表面积: 48.8 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3