N-[(2S)-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase编号: 728681
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC2)N(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)NC(=O)C)C
• InChI: InChI=1S/C19H32N6O2/c1-12(2)10-15(20-13(3)26)18(27)25-9-8-14-16(11-25)21-19(24(6)7)22-17(14)23(4)5/h12,15H,8-11H2,1-7H3,(H,20,26)/t15-/m0/s1
• InChIKey: KKWMYSUSNDXVKT-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.69694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99943596
• LogD (pH = 7.4): 1.53233
• Log P: 1.5463094
• 摩尔折射率: 108.4113 cm^3
• 极化性: 40.143166 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6