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

• ChemBase编号: 770386
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(CN(Cc2ncccc2)CC2OCCC2)ccc1)c1ncccn1
• Canonical SMILES: c1ccc(nc1)CN(Cc1cccn1c1ncccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N5O/c1-2-9-21-17(6-1)14-24(16-19-8-4-13-26-19)15-18-7-3-12-25(18)20-22-10-5-11-23-20/h1-3,5-7,9-12,19H,4,8,13-16H2
• InChIKey: SGBSBSBQQAVFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (pyridin-2-ylmethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl](tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2817109
• LogD (pH = 7.4): 2.469465
• Log P: 2.5582995
• 摩尔折射率: 111.0291 cm^3
• 极化性: 38.928036 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7