N-(1,4-dioxan-2-ylmethyl)-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 483573
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c12c(nc(cc2C)C)ncnc1N(CC1OCCOC1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N(CC1COCCO1)C
• InChI: InChI=1S/C15H20N4O2/c1-10-6-11(2)18-14-13(10)15(17-9-16-14)19(3)7-12-8-20-4-5-21-12/h6,9,12H,4-5,7-8H2,1-3H3
• InChIKey: IISNBLFLGKJNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6654947
• LogD (pH = 7.4): 1.6738708
• Log P: 1.6739787
• 摩尔折射率: 82.3794 cm^3
• 极化性: 30.859732 Å^3
• 极化表面积: 60.37 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: 0.78
• LOG S: -1.97
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 3