6-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 438180
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C16H21N5O/c1-11-19-14(8-15(22)20-11)12-5-3-7-21(9-12)10-13-4-2-6-18-16(13)17/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H2,17,18)(H,19,20,22)
• InChIKey: YZAQZWJFIDOEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-amino-3-pyridinyl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3864931
• LogD (pH = 7.4): 1.417054
• Log P: 2.010236
• 摩尔折射率: 87.2745 cm^3
• 极化性: 32.512047 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -0.03
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3