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

• ChemBase编号: 772261
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)N[C@H](C(=O)OC)C(C)C)CC2
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H23N5O4/c1-11(2)15(18(26)28-3)22-19(27)24-8-6-13-14(10-24)21-16(23-17(13)25)12-5-4-7-20-9-12/h4-5,7,9,11,15H,6,8,10H2,1-3H3,(H,22,27)(H,21,23,25)/t15-/m0/s1
• InChIKey: MRCKCWNFEFDUMF-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10865674
• LogD (pH = 7.4): 0.099834055
• Log P: 0.11050664
• 摩尔折射率: 101.7662 cm^3
• 极化性: 38.622185 Å^3
• 极化表面积: 112.99 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: 2
• Log P: 1.77
• LOG S: -3.52
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 5