N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-phenyl-1H-imidazole-5-carboxamide

• ChemBase编号: 657482
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C19H24N4O2/c24-19(18-17(20-12-21-18)13-4-2-1-3-5-13)23-16-7-6-15(16)22-14-8-10-25-11-9-14/h1-5,12,14-16,22H,6-11H2,(H,20,21)(H,23,24)/t15-,16+/m1/s1
• InChIKey: KNCFKYQAZXYDMN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-phenyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-5-phenyl-3H-imidazole-4-carboxamide
• 别名: 4-phenyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.281819
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2109466
• LogD (pH = 7.4): -1.2050539
• Log P: 0.6483007
• 摩尔折射率: 95.7109 cm^3
• 极化性: 38.27093 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 1.63
• LOG S: -3.07
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5