3-methyl-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine

• ChemBase编号: 853334
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(nc1)N)C)NCc1ncccc1
• Canonical SMILES: Nc1ncc(cc1C)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6/c1-12-8-13(10-24-18(12)20)16-9-17(25-19-15(16)5-7-22-19)23-11-14-4-2-3-6-21-14/h2-10H,11H2,1H3,(H2,20,24)(H2,22,23,25)
• InChIKey: MRHNNUULNHWBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• IUPAC传统名: 3-methyl-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• 别名: 4-(6-amino-5-methyl-3-pyridinyl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.027338
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2172601
• LogD (pH = 7.4): 2.492235
• Log P: 2.5858116
• 摩尔折射率: 100.4154 cm^3
• 极化性: 38.64116 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 2.38
• LOG S: -2.34
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4