N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 593085
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12c(N(Cc3c(CN4CCCC4)cccc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C19H23N5/c1-23(19-17-8-9-20-18(17)21-14-22-19)12-15-6-2-3-7-16(15)13-24-10-4-5-11-24/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,20,21,22)
• InChIKey: UBELQTYAQDMUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.568454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3967148
• LogD (pH = 7.4): 1.3167639
• Log P: 3.2901282
• 摩尔折射率: 99.1998 cm^3
• 极化性: 37.521004 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.52
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5