5,7-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 719678
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H21N5S/c1-5-6-14-22-12(4)13(23-14)8-18-16-15-10(2)7-11(3)21-17(15)20-9-19-16/h7,9H,5-6,8H2,1-4H3,(H,18,19,20,21)
• InChIKey: BZLWYAMKWYDTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.73283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1482406
• LogD (pH = 7.4): 3.159521
• Log P: 3.1596665
• 摩尔折射率: 96.2216 cm^3
• 极化性: 35.557484 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: 3.02
• LOG S: -4.17
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5