N-[(2S)-4-methyl-1-oxo-1-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentan-2-yl]acetamide

• ChemBase编号: 680681
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC2
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)nc[nH]c2=O)NC(=O)C)C
• InChI: InChI=1S/C15H22N4O3/c1-9(2)6-12(18-10(3)20)15(22)19-5-4-11-13(7-19)16-8-17-14(11)21/h8-9,12H,4-7H2,1-3H3,(H,18,20)(H,16,17,21)/t12-/m0/s1
• InChIKey: IECFAXCZCOGSDV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-methyl-1-oxo-1-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-methyl-1-oxo-1-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentan-2-yl]acetamide
• 别名: N-{(1S)-3-methyl-1-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]butyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.364916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82744545
• LogD (pH = 7.4): -0.83151704
• Log P: -0.8273703
• 摩尔折射率: 81.8165 cm^3
• 极化性: 31.071192 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.87
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4