(butan-2-yl)(pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 718629
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(CN(Cc2ccncc2)C(CC)C)ccc1)c1ncccn1
• Canonical SMILES: CCC(N(Cc1cccn1c1ncccn1)Cc1ccncc1)C
• InChI: InChI=1S/C19H23N5/c1-3-16(2)23(14-17-7-11-20-12-8-17)15-18-6-4-13-24(18)19-21-9-5-10-22-19/h4-13,16H,3,14-15H2,1-2H3
• InChIKey: QFWKBSNDRWMPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (pyridin-4-ylmethyl)({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})sec-butylamine
• 别名: N-(pyridin-4-ylmethyl)-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31718987
• LogD (pH = 7.4): 2.0191886
• Log P: 3.354144
• 摩尔折射率: 106.988 cm^3
• 极化性: 37.137333 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7