(2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 449350
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)Cc1ncccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H25N7O/c21-18(11-17-12-22-14-25-17)20(28)26-8-4-15(5-9-26)19-24-7-10-27(19)13-16-3-1-2-6-23-16/h1-3,6-7,10,12,14-15,18H,4-5,8-9,11,13,21H2,(H,22,25)/t18-/m0/s1
• InChIKey: OJRUVNHMZCSJCW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: ((1S)-1-(1H-imidazol-4-ylmethyl)-2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7239091
• LogD (pH = 7.4): -0.8910277
• Log P: -0.2843765
• 摩尔折射率: 105.1308 cm^3
• 极化性: 40.75029 Å^3
• 极化表面积: 105.72 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.35
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6