(1R,3S)-3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclopentan-1-amine

• ChemBase编号: 399264
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)[C@@H]1C[C@H](N)CC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C19H24N4O2/c1-25-15-6-3-12(4-7-15)18-21-16-8-9-23(11-17(16)22-18)19(24)13-2-5-14(20)10-13/h3-4,6-7,13-14H,2,5,8-11,20H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: JCCJXBZMNRUAPB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclopentan-1-amine
• 别名: ((1R*,3S*)-3-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}cyclopentyl)amine

理论计算性质

JChem

• Acid pKa: 11.8160515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.40784
• LogD (pH = 7.4): -1.7466928
• Log P: 0.75490946
• 摩尔折射率: 106.095 cm^3
• 极化性: 37.767715 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.75
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3