2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 396024
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: n12c(nnc1CCC2)CNc1nc(nc2c1cccn2)C
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCC3)c2c(n1)nccc2
• InChI: InChI=1S/C14H15N7/c1-9-17-13-10(4-2-6-15-13)14(18-9)16-8-12-20-19-11-5-3-7-21(11)12/h2,4,6H,3,5,7-8H2,1H3,(H,15,16,17,18)
• InChIKey: YTOSDIPZIWHGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.648093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.558263
• LogD (pH = 7.4): 0.5586943
• Log P: 0.5586998
• 摩尔折射率: 82.6914 cm^3
• 极化性: 29.402071 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.45
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3