5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridin-2-amine

• ChemBase编号: 690608
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: N1(CC(CN(c2ncc(Cn3cncc3)cc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(c1ccc(cn1)Cn1cncc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-24(14-19-9-11-26(16-19)20-5-3-2-4-6-20)21-8-7-18(13-23-21)15-25-12-10-22-17-25/h2-8,10,12-13,17,19H,9,11,14-16H2,1H3
• InChIKey: YFXGJTMVICUSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridin-2-amine
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6679224
• LogD (pH = 7.4): 3.1482058
• Log P: 3.2632692
• 摩尔折射率: 107.1751 cm^3
• 极化性: 39.80391 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.77
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6