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

• ChemBase编号: 791497
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12c(nc[nH]c1=O)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)N
• InChI: InChI=1S/C16H18N4O3/c17-13(7-10-1-3-11(21)4-2-10)16(23)20-6-5-12-14(8-20)18-9-19-15(12)22/h1-4,9,13,21H,5-8,17H2,(H,18,19,22)/t13-/m0/s1
• InChIKey: QDFWIVIQTIZFFL-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.15287
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.955341
• LogD (pH = 7.4): -1.2687535
• Log P: -0.84003437
• 摩尔折射率: 85.299 cm^3
• 极化性: 32.346394 Å^3
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.13
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 3