methyl (1R,3S)-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclopentane-1-carboxylate

• ChemBase编号: 699204
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)[C@@H]1C[C@H](C(=O)OC)CC1)C2
• Canonical SMILES: COC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-26-19(25)13-5-4-12(9-13)18(24)23-8-6-15-16(11-23)22-17(21-15)14-3-2-7-20-10-14/h2-3,7,10,12-13H,4-6,8-9,11H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: FUHOPRGFISVSGS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S)-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclopentane-1-carboxylate
• IUPAC传统名: methyl (1R,3S)-3-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclopentane-1-carboxylate
• 别名: methyl (1R*,3S*)-3-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]cyclopentanecarboxylate

理论计算性质

JChem

• Acid pKa: 11.449911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5113749
• LogD (pH = 7.4): 0.6777706
• Log P: 0.6803969
• 摩尔折射率: 105.1569 cm^3
• 极化性: 37.296413 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.51
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4