5,7-dimethyl-N-(oxan-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 617176
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1COCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1CCCOC1
• InChI: InChI=1S/C15H20N4O/c1-10-6-11(2)19-15-13(10)14(17-9-18-15)16-7-12-4-3-5-20-8-12/h6,9,12H,3-5,7-8H2,1-2H3,(H,16,17,18,19)
• InChIKey: XZCVTUVBASGRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-(oxan-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-(oxan-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-(tetrahydro-2H-pyran-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.817862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6967285
• LogD (pH = 7.4): 1.7076247
• Log P: 1.7077655
• 摩尔折射率: 81.5511 cm^3
• 极化性: 30.160112 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.36
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3