N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 617041
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc(c2cnccc2)ccn1)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-25(15-17-10-13-26(16-17)19-7-3-2-4-8-19)21-23-12-9-20(24-21)18-6-5-11-22-14-18/h2-9,11-12,14,17H,10,13,15-16H2,1H3
• InChIKey: YXGYHFWEYVBIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4506655
• LogD (pH = 7.4): 3.6248786
• Log P: 3.6274838
• 摩尔折射率: 105.772 cm^3
• 极化性: 40.836273 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.5
• LOG S: -5.29
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5