4-(dimethylamino)-N-(2-phenoxyphenyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 322549
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c12c(ncnc1CN(C(=O)Nc1c(Oc3ccccc3)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-26(2)21-17-12-13-27(14-19(17)23-15-24-21)22(28)25-18-10-6-7-11-20(18)29-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,25,28)
• InChIKey: WMUOFIRPHYSOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-(2-phenoxyphenyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 4-(dimethylamino)-N-(2-phenoxyphenyl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 4-(dimethylamino)-N-(2-phenoxyphenyl)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.735379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4290779
• LogD (pH = 7.4): 3.449587
• Log P: 3.4498744
• 摩尔折射率: 114.4383 cm^3
• 极化性: 42.24329 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.71
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4