N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 340594
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n1c(c2c(nc1C)nccc2)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C15H19N7O/c1-11-19-14-12(4-3-6-16-14)15(20-11)17-7-5-13-21-18-10-22(13)8-9-23-2/h3-4,6,10H,5,7-9H2,1-2H3,(H,16,17,19,20)
• InChIKey: VVEWTUGGUMWBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.81198
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21068598
• LogD (pH = 7.4): 0.21148746
• Log P: 0.21149768
• 摩尔折射率: 91.0983 cm^3
• 极化性: 32.674793 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.33
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 7