5-(hydroxymethyl)-2-methyl-4-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)pyridin-3-ol

• ChemBase编号: 317151
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(c(ncc1CO)C)O)CNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: OCc1cnc(c(c1CNc1cc(nc(n1)C)C1CCNCC1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-11-18(25)15(14(10-24)8-20-11)9-21-17-7-16(22-12(2)23-17)13-3-5-19-6-4-13/h7-8,13,19,24-25H,3-6,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: CBTBZKFMFGRRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.680594
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.065288
• LogD (pH = 7.4): -1.2197493
• Log P: -0.115645885
• 摩尔折射率: 98.7211 cm^3
• 极化性: 36.735775 Å^3
• 极化表面积: 103.19 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: 6
• 质子供体: 4
• Log P: 0.34
• LOG S: -0.99
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5