3-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridin-2-amine

• ChemBase编号: 603716
• 分子式: C17H17ClN4
• 平均质量: 312.79668
• 单一同位素质量: 312.11417424
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1c(nccc1)N
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cccnc1N
• InChI: InChI=1S/C17H17ClN4/c18-12-3-4-15-13(8-12)14-10-22(7-5-16(14)21-15)9-11-2-1-6-20-17(11)19/h1-4,6,8,21H,5,7,9-10H2,(H2,19,20)
• InChIKey: UCHRWEIUOVYWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridin-2-amine
• 别名: 3-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.800809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8815742
• LogD (pH = 7.4): 2.598631
• Log P: 2.6209698
• 摩尔折射率: 91.2591 cm^3
• 极化性: 35.318684 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.7
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 2