N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 375448
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(N(CC3CN(c4ccccc4)CC3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-22(18-16-7-9-19-17(16)20-13-21-18)11-14-8-10-23(12-14)15-5-3-2-4-6-15/h2-7,9,13-14H,8,10-12H2,1H3,(H,19,20,21)
• InChIKey: KJBRTAVNCPWISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.565989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.528464
• LogD (pH = 7.4): 2.9890745
• Log P: 3.193976
• 摩尔折射率: 94.5713 cm^3
• 极化性: 35.288322 Å^3
• 极化表面积: 48.05 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.9
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4