{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 785827
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(n1c1cccnc1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H26N4O/c1-18-9-10-21(26(18)20-7-4-11-23-14-20)16-25(17-22-8-5-13-27-22)15-19-6-2-3-12-24-19/h2-4,6-7,9-12,14,22H,5,8,13,15-17H2,1H3
• InChIKey: OLYDYTAFASFCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2203221
• LogD (pH = 7.4): 2.6720428
• Log P: 2.7849128
• 摩尔折射率: 117.4116 cm^3
• 极化性: 42.275364 Å^3
• 极化表面积: 43.18 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: 3.12
• LOG S: -2.2
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7