N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 381997
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(N(C)C)CCOCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H25N5O/c1-12-9-13(2)21-16-14(12)15(19-11-20-16)18-10-17(22(3)4)5-7-23-8-6-17/h9,11H,5-8,10H2,1-4H3,(H,18,19,20,21)
• InChIKey: PVGWIRZCSJTDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.892792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1939297
• LogD (pH = 7.4): -0.79574925
• Log P: 1.1480212
• 摩尔折射率: 94.7406 cm^3
• 极化性: 35.37094 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.42
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4