N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 509889
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1c(nc2c(c1NCc1nc3c([nH]1)ccc(c3)C)CCNC2)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C21H21N7/c1-13-4-5-16-17(9-13)26-19(25-16)12-24-21-15-6-8-23-11-18(15)27-20(28-21)14-3-2-7-22-10-14/h2-5,7,9-10,23H,6,8,11-12H2,1H3,(H,25,26)(H,24,27,28)
• InChIKey: OVRJPZDZTRNUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.746851
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.050476268
• LogD (pH = 7.4): 1.9838531
• Log P: 2.7808237
• 摩尔折射率: 120.4105 cm^3
• 极化性: 42.838684 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 1.25
• LOG S: -1.97
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4