6-methyl-2-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridin-3-ol

• ChemBase编号: 651429
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc(ccc1O)C)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(c(n1)CN(Cc1ccc(s1)C)Cc1ccncc1)O
• InChI: InChI=1S/C19H21N3OS/c1-14-3-6-19(23)18(21-14)13-22(11-16-7-9-20-10-8-16)12-17-5-4-15(2)24-17/h3-10,23H,11-13H2,1-2H3
• InChIKey: MOCPDHQBAFUAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridin-3-ol
• IUPAC传统名: 6-methyl-2-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridin-3-ol
• 别名: 6-methyl-2-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.371777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6288896
• LogD (pH = 7.4): 3.1168315
• Log P: 3.1709657
• 摩尔折射率: 97.5085 cm^3
• 极化性: 37.543736 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -2.19
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6