2-(morpholin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 697826
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N1CCOCC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)N1CCOCC1
• InChI: InChI=1S/C11H16N4O2/c16-10-8-1-2-12-7-9(8)13-11(14-10)15-3-5-17-6-4-15/h12H,1-7H2,(H,13,14,16)
• InChIKey: IEARHWZVDPIQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(morpholin-4-yl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0686245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6966927
• LogD (pH = 7.4): -1.9815642
• Log P: -1.3911444
• 摩尔折射率: 63.7127 cm^3
• 极化性: 23.898062 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 1