N-[(1R,3R)-3-aminocyclopentyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase编号: 757090
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N[C@H]1C[C@H](N)CC1)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C15H21N5O/c1-20-13(19-12-3-2-8-17-15(12)20)6-7-14(21)18-11-5-4-10(16)9-11/h2-3,8,10-11H,4-7,9,16H2,1H3,(H,18,21)/t10-,11-/m1/s1
• InChIKey: FYHWGTWTOKOVCZ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.685868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2330928
• LogD (pH = 7.4): -2.683707
• Log P: -0.21406184
• 摩尔折射率: 79.4104 cm^3
• 极化性: 31.589083 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.15
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4