(2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase编号: 488953
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)[C@H](Cc1nc[nH]c1)N)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C16H20N6O/c1-21(16(23)12(17)7-11-8-18-10-19-11)9-15-20-13-5-3-4-6-14(13)22(15)2/h3-6,8,10,12H,7,9,17H2,1-2H3,(H,18,19)/t12-/m0/s1
• InChIKey: KPDQSPWQSJHHRD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]propanamide
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.841643
• LogD (pH = 7.4): -0.6420529
• Log P: -0.06304821
• 摩尔折射率: 86.8557 cm^3
• 极化性: 34.75256 Å^3
• 极化表面积: 92.83 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.98
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 5