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

• ChemBase编号: 667911
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(nc(cc(n1)C)NC)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CNc1cc(C)nc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H19N7/c1-12-9-16(20-2)25-19(24-12)15-10-17(26-18-14(15)6-8-22-18)23-11-13-5-3-4-7-21-13/h3-10H,11H2,1-2H3,(H,20,24,25)(H2,22,23,26)
• InChIKey: WIHXKBVGGJAWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626822
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.20769
• LogD (pH = 7.4): 2.8373027
• Log P: 2.855282
• 摩尔折射率: 114.5552 cm^3
• 极化性: 38.888474 Å^3
• 极化表面积: 91.41 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: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.04
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5