4-chloro-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 348023
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: c12c(c(cc(n1)NCC1(Cn3c(ncc3)C)CC1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCC2(CC2)Cn2ccnc2C)nc2c1cc[nH]2
• InChI: InChI=1S/C16H18ClN5/c1-11-18-6-7-22(11)10-16(3-4-16)9-20-14-8-13(17)12-2-5-19-15(12)21-14/h2,5-8H,3-4,9-10H2,1H3,(H2,19,20,21)
• InChIKey: ZSFTZYJVHMSHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.417395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3987983
• LogD (pH = 7.4): 2.2465062
• Log P: 2.4909785
• 摩尔折射率: 88.456 cm^3
• 极化性: 33.5634 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.79
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5