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

• ChemBase编号: 751521
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(nc(cc2C)C)ncnc1N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H22N6/c1-5-6-13-8-14(22-21-13)9-23(4)17-15-11(2)7-12(3)20-16(15)18-10-19-17/h7-8,10H,5-6,9H2,1-4H3,(H,21,22)
• InChIKey: HAMHAGCDRCGSEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1482918
• LogD (pH = 7.4): 3.1563652
• Log P: 3.156469
• 摩尔折射率: 94.6437 cm^3
• 极化性: 34.676617 Å^3
• 极化表面积: 70.59 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: 2.87
• LOG S: -3.92
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5