4-(4-{[(2-methylphenyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 603190
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H23N5O/c1-14-4-2-3-5-17(14)12-25-22-18-10-11-24-13-19(18)26-21(27-22)16-8-6-15(7-9-16)20(23)28/h2-9,24H,10-13H2,1H3,(H2,23,28)(H,25,26,27)
• InChIKey: FKEIOZDLZJJIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2-methylphenyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(2-methylphenyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-{4-[(2-methylbenzyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• 极化性: 42.228622 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.99792
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.74613065
• LogD (pH = 7.4): 2.5014915
• Log P: 3.2993934
• 摩尔折射率: 123.4083 cm^3

Provided by Chembridge

• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.48