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

• ChemBase编号: 395388
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(c(ncc1CO)C)O)CN(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: OCc1cnc(c(c1CN(CC1Cc2ccccc2CN1C)C)O)C
• InChI: InChI=1S/C20H27N3O2/c1-14-20(25)19(17(13-24)9-21-14)12-22(2)11-18-8-15-6-4-5-7-16(15)10-23(18)3/h4-7,9,18,24-25H,8,10-13H2,1-3H3
• InChIKey: SXCOSCKJKZEUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5125856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8891546
• LogD (pH = 7.4): 0.39266258
• Log P: 0.6803028
• 摩尔折射率: 101.4436 cm^3
• 极化性: 38.98498 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.22
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5