N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 490392
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1c(n(nc1C)CCCNc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H21N7/c1-10-8-11(2)20-16-14(10)15(18-9-19-16)17-6-5-7-23-13(4)21-12(3)22-23/h8-9H,5-7H2,1-4H3,(H,17,18,19,20)
• InChIKey: QNBQJXPIQFLWFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.060112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6604005
• LogD (pH = 7.4): 1.6723125
• Log P: 1.6724662
• 摩尔折射率: 104.4534 cm^3
• 极化性: 33.63999 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.19
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5