3-[2-(4-methylpiperazin-1-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 412323
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(=O)n(cnc2c1cncc2)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C14H19N5O/c1-17-4-6-18(7-5-17)8-9-19-11-16-13-2-3-15-10-12(13)14(19)20/h2-3,10-11H,4-9H2,1H3
• InChIKey: JCAOGPYJRWWQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0379891
• LogD (pH = 7.4): -1.2625008
• Log P: -0.40349045
• 摩尔折射率: 79.7084 cm^3
• 极化性: 29.303665 Å^3
• 极化表面积: 52.04 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: 0
• Log P: -1.3
• LOG S: -1.39
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3