4-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-[3-(1H-imidazol-1-yl)propyl]pyridine-2-carboxamide

• ChemBase编号: 477829
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1cn(cc1)CCCNC(=O)c1cc(N[C@H]2[C@H]3C[C@@H](C2)CC3)ccn1
• Canonical SMILES: O=C(c1nccc(c1)N[C@@H]1C[C@@H]2C[C@H]1CC2)NCCCn1cncc1
• InChI: InChI=1S/C19H25N5O/c25-19(22-5-1-8-24-9-7-20-13-24)18-12-16(4-6-21-18)23-17-11-14-2-3-15(17)10-14/h4,6-7,9,12-15,17H,1-3,5,8,10-11H2,(H,21,23)(H,22,25)/t14-,15+,17+/m0/s1
• InChIKey: FQJAGQZSJSWKTD-ZMSDIMECSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-[3-(1H-imidazol-1-yl)propyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]-N-[3-(imidazol-1-yl)propyl]pyridine-2-carboxamide
• 别名: 4-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]-N-[3-(1H-imidazol-1-yl)propyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.600316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5876555
• LogD (pH = 7.4): 1.1286254
• Log P: 1.1983727
• 摩尔折射率: 98.1351 cm^3
• 极化性: 36.773746 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.81
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7