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

• ChemBase编号: 711754
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12c(nc(nc1CN(C(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)CC2)C)N(C)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C18H25N7O2/c1-11-21-16-9-25(6-5-14(16)17(22-11)24(3)4)18(27)15(23-12(2)26)7-13-8-19-10-20-13/h8,10,15H,5-7,9H2,1-4H3,(H,19,20)(H,23,26)/t15-/m0/s1
• InChIKey: CQAZSKPAOVEWAT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• 别名: N-[(1S)-2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.178983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2074847
• LogD (pH = 7.4): -0.20312965
• Log P: -0.14793473
• 摩尔折射率: 101.9835 cm^3
• 极化性: 37.998375 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.78
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5