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

• ChemBase编号: 364918
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(nc2c(c1NCCC1COCC1)CCNC2)c1cnccc1
• Canonical SMILES: C1OCC(C1)CCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-2-14(10-19-6-1)17-22-16-11-20-7-4-15(16)18(23-17)21-8-3-13-5-9-24-12-13/h1-2,6,10,13,20H,3-5,7-9,11-12H2,(H,21,22,23)
• InChIKey: ZEOXTXWBAXRVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-3-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(oxolan-3-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-3-yl-N-[2-(tetrahydrofuran-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1524105
• LogD (pH = 7.4): 0.6110765
• Log P: 1.4048202
• 摩尔折射率: 105.8127 cm^3
• 极化性: 36.308414 Å^3
• 极化表面积: 71.96 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: 2
• Log P: -0.02
• LOG S: -0.55
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5