2-amino-4-oxo-N-[(1S)-1-phenylpropyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 596847
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)N[C@H](c1ccccc1)CC)CC2
• Canonical SMILES: CC[C@@H](c1ccccc1)NC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H21N5O2/c1-2-13(11-6-4-3-5-7-11)20-17(24)22-9-8-12-14(10-22)19-16(18)21-15(12)23/h3-7,13H,2,8-10H2,1H3,(H,20,24)(H3,18,19,21,23)/t13-/m0/s1
• InChIKey: VCWRWJKAIKGQOE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-oxo-N-[(1S)-1-phenylpropyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 2-amino-4-oxo-N-[(1S)-1-phenylpropyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 2-amino-4-oxo-N-[(1S)-1-phenylpropyl]-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.080899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7671957
• LogD (pH = 7.4): 0.77292573
• Log P: 0.78105944
• 摩尔折射率: 91.2636 cm^3
• 极化性: 34.31766 Å^3
• 极化表面积: 99.82 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: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3