ethyl 2-{[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]amino}acetate

• ChemBase编号: 469515
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)NCC(=O)OCC)CC2)N(C)C
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C19H24N6O3/c1-4-28-16(26)11-21-19(27)25-9-7-14-15(12-25)22-17(23-18(14)24(2)3)13-6-5-8-20-10-13/h5-6,8,10H,4,7,9,11-12H2,1-3H3,(H,21,27)
• InChIKey: APMKTRJIMKUJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonylamino]acetate
• 别名: ethyl N-{[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.39266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3319958
• LogD (pH = 7.4): 1.3537879
• Log P: 1.3540725
• 摩尔折射率: 115.4956 cm^3
• 极化性: 39.87685 Å^3
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 6