N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 698488
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: n1c(c(sc1CCCNc1nc(nc2c1cccn2)C)C)C
• Canonical SMILES: Cc1nc(NCCCc2sc(c(n2)C)C)c2c(n1)nccc2
• InChI: InChI=1S/C16H19N5S/c1-10-11(2)22-14(19-10)7-5-9-18-16-13-6-4-8-17-15(13)20-12(3)21-16/h4,6,8H,5,7,9H2,1-3H3,(H,17,18,20,21)
• InChIKey: QHMQIVCIOWKJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.263443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.08585
• LogD (pH = 7.4): 3.0949357
• Log P: 3.095053
• 摩尔折射率: 91.5983 cm^3
• 极化性: 33.715897 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.95
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5