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

• ChemBase编号: 695253
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: c1(nc(nc2c1CCNC2)C)NC(Cc1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nc(NC(c2ccccc2)Cc2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C22H24N4/c1-16-24-21-15-23-13-12-19(21)22(25-16)26-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,20,23H,12-15H2,1H3,(H,24,25,26)
• InChIKey: MKCWXJOJIBNUSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.17989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9004222
• LogD (pH = 7.4): 3.6375444
• Log P: 4.239425
• 摩尔折射率: 107.5398 cm^3
• 极化性: 40.510292 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.74
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 5