2-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 343162
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nnc1CCC2)CNc1nc(nc2c1CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2nnc3n2CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H21N7/c1-2-5-13(6-3-1)18-22-15-11-20-9-8-14(15)19(23-18)21-12-17-25-24-16-7-4-10-26(16)17/h1-3,5-6,20H,4,7-12H2,(H,21,22,23)
• InChIKey: ADQAFQOCPBMHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.904707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.98005027
• LogD (pH = 7.4): 0.7757802
• Log P: 1.5753337
• 摩尔折射率: 114.0194 cm^3
• 极化性: 38.194145 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.93
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4