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

• ChemBase编号: 503586
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1c(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H21N7/c1-13-10-24-19(26-20(13)27(2)3)16-9-17(25-18-15(16)6-8-22-18)23-12-14-5-4-7-21-11-14/h4-11H,12H2,1-3H3,(H2,22,23,25)
• InChIKey: QZZMKGKSSMEWKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.429795
• LogD (pH = 7.4): 3.6380222
• Log P: 3.6410422
• 摩尔折射率: 119.7619 cm^3
• 极化性: 40.732197 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 2.63
• LOG S: -2.77
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5