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

• ChemBase编号: 397017
• 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)N[C@H](C(=O)OC)C)CC2)N(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C
• InChI: InChI=1S/C19H24N6O3/c1-12(18(26)28-4)21-19(27)25-9-7-14-15(11-25)22-16(23-17(14)24(2)3)13-6-5-8-20-10-13/h5-6,8,10,12H,7,9,11H2,1-4H3,(H,21,27)/t12-/m0/s1
• InChIKey: KHIUKHKBLCFXLJ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5067109
• LogD (pH = 7.4): 1.5284997
• Log P: 1.5287843
• 摩尔折射率: 115.2409 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.08
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 5