6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 568704
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2C[C@H](CC2)O)cc1)C(C)C
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)18-20-8-11-23(18)9-3-7-21-19(26)15-4-5-17(22-12-15)24-10-6-16(25)13-24/h4-5,8,11-12,14,16,25H,3,6-7,9-10,13H2,1-2H3,(H,21,26)/t16-/m0/s1
• InChIKey: MXMOUGKZZLTYTM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.405344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06762496
• LogD (pH = 7.4): 0.9646068
• Log P: 1.1239645
• 摩尔折射率: 101.9252 cm^3
• 极化性: 38.053776 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -5.24
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6