7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 515011
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)[C@H](Cc1ccc(cc1)O)N)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)N
• InChI: InChI=1S/C21H21N5O3/c22-17(10-13-3-5-15(27)6-4-13)21(29)26-9-7-16-18(12-26)24-19(25-20(16)28)14-2-1-8-23-11-14/h1-6,8,11,17,27H,7,9-10,12,22H2,(H,24,25,28)/t17-/m0/s1
• InChIKey: BCZGLYAJQBSIAT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-3-yl-7-L-tyrosyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.894434
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2687335
• LogD (pH = 7.4): -0.58594483
• Log P: -0.22266546
• 摩尔折射率: 108.3031 cm^3
• 极化性: 41.016125 Å^3
• 极化表面积: 120.91 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: 6
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.47
• 极化表面积: 125.2 Å^2
• 可自由旋转的化学键: 4