N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-cyclopropylpyrimidin-4-amine

• ChemBase编号: 778755
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2cc(C3CC3)ncn2)cccn1
• Canonical SMILES: CN(c1ncccc1CNc1ncnc(c1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5/c1-26(14-16-6-3-2-4-7-16)21-18(8-5-11-22-21)13-23-20-12-19(17-9-10-17)24-15-25-20/h2-8,11-12,15,17H,9-10,13-14H2,1H3,(H,23,24,25)
• InChIKey: WJULRHBTLGAQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-cyclopropylpyrimidin-4-amine
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-cyclopropylpyrimidin-4-amine
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-cyclopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.768541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9119186
• LogD (pH = 7.4): 3.931075
• Log P: 3.9619126
• 摩尔折射率: 107.0307 cm^3
• 极化性: 39.34918 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.31
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7