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

• ChemBase编号: 509261
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(CN2CCCCC2)cc1)NC
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C19H23N5/c1-20-18-11-16(15-7-8-21-19(15)23-18)17-6-5-14(12-22-17)13-24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10,13H2,1H3,(H2,20,21,23)
• InChIKey: OUQIPLQGRILHDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4283088
• LogD (pH = 7.4): 1.3836658
• Log P: 2.8961992
• 摩尔折射率: 98.7395 cm^3
• 极化性: 38.924072 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.39
• LOG S: -2.58
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4