5-(hydroxymethyl)-2-methyl-4-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)pyridin-3-ol

• ChemBase编号: 753571
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(CN(C(Cc2ncccc2)C)C)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN(C(Cc1ccccn1)C)C)O)C
• InChI: InChI=1S/C17H23N3O2/c1-12(8-15-6-4-5-7-18-15)20(3)10-16-14(11-21)9-19-13(2)17(16)22/h4-7,9,12,21-22H,8,10-11H2,1-3H3
• InChIKey: VNQKEBZHRLESQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[methyl(1-methyl-2-pyridin-2-ylethyl)amino]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3652883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6684246
• LogD (pH = 7.4): -0.124849655
• Log P: 0.08112256
• 摩尔折射率: 86.8838 cm^3
• 极化性: 33.603607 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: 0.22
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6