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

• ChemBase编号: 726398
• 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)C1CNCCC1)C
• Canonical SMILES: OCc1cnc(c(c1CNc1cc(nc(n1)C)C1CCCNC1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-11-18(25)15(14(10-24)8-20-11)9-21-17-6-16(22-12(2)23-17)13-4-3-5-19-7-13/h6,8,13,19,24-25H,3-5,7,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: KIZFSIPGRWXRKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.662539
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.914369
• LogD (pH = 7.4): -1.0184362
• Log P: 0.057506587
• 摩尔折射率: 98.5671 cm^3
• 极化性: 36.73541 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: 0.5
• LOG S: -1.12
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5