(butan-2-yl)[(2-propylpyrimidin-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 719655
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N(Cc1cnc(nc1)CCC)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCCc1ncc(cn1)CN(C(CC)C)Cc1ccncc1
• InChI: InChI=1S/C18H26N4/c1-4-6-18-20-11-17(12-21-18)14-22(15(3)5-2)13-16-7-9-19-10-8-16/h7-12,15H,4-6,13-14H2,1-3H3
• InChIKey: SAUNCIQVSWMMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(2-propylpyrimidin-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-propylpyrimidin-5-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(2-propylpyrimidin-5-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74298394
• LogD (pH = 7.4): 2.528242
• Log P: 3.301474
• 摩尔折射率: 91.2644 cm^3
• 极化性: 35.27264 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.39
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8