4-chloro-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 528783
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c12nc(cc(c1cc[nH]2)Cl)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Clc1cc(N[C@H]2COC[C@@H]2N2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H19ClN4O/c16-11-7-14(19-15-10(11)3-4-17-15)18-12-8-21-9-13(12)20-5-1-2-6-20/h3-4,7,12-13H,1-2,5-6,8-9H2,(H2,17,18,19)/t12-,13-/m0/s1
• InChIKey: VMLCMGOZNQRZKU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.415657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6284978
• LogD (pH = 7.4): 1.1346453
• Log P: 2.2185535
• 摩尔折射率: 84.2273 cm^3
• 极化性: 32.489353 Å^3
• 极化表面积: 53.18 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.21
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 3