N-methyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 689057
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(CN2CCCC2)cc(c1)C)NC
• Canonical SMILES: CNc1cc(c2cc(CN3CCCC3)cc(c2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H24N4/c1-14-9-15(13-24-7-3-4-8-24)11-16(10-14)18-12-19(21-2)23-20-17(18)5-6-22-20/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,21,22,23)
• InChIKey: FDZCBMHAYPGOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-methyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-methyl-4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.049405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25946295
• LogD (pH = 7.4): 1.525386
• Log P: 3.796874
• 摩尔折射率: 101.7086 cm^3
• 极化性: 39.778496 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -3.64
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4