N-[2-(oxan-3-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 598589
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCC2COCCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCC1CCCOC1)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-20(16-4-1-7-21-11-16)25-9-6-17-18(12-25)23-14-24-19(17)22-8-5-15-3-2-10-27-13-15/h1,4,7,11,14-15H,2-3,5-6,8-10,12-13H2,(H,22,23,24)
• InChIKey: XGHMYSQNWOJMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-3-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(oxan-3-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(pyridin-3-ylcarbonyl)-N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.545755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88068336
• LogD (pH = 7.4): 0.9091087
• Log P: 0.90948015
• 摩尔折射率: 105.239 cm^3
• 极化性: 38.864574 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.38
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5