6-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 338455
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N[C@H]2[C@@H](CNC2)O)cc1)C(C)C
• Canonical SMILES: O[C@@H]1CNC[C@H]1Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)18-21-7-9-25(18)8-3-6-22-19(27)14-4-5-17(23-10-14)24-15-11-20-12-16(15)26/h4-5,7,9-10,13,15-16,20,26H,3,6,8,11-12H2,1-2H3,(H,22,27)(H,23,24)/t15-,16-/m1/s1
• InChIKey: FSKXRPILTXJWHN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]amino}-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.05377
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.040233
• LogD (pH = 7.4): -2.2367635
• Log P: 0.12410269
• 摩尔折射率: 105.2196 cm^3
• 极化性: 39.58328 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.1
• LOG S: -3.31
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 8