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

• ChemBase编号: 615660
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(cc(nc1C)C1CCN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C16H21N5O/c1-11-19-14(9-15(22)20-11)12-4-7-21(8-5-12)10-13-3-2-6-18-16(13)17/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H2,17,18)(H,19,20,22)
• InChIKey: UZCIIMGZRDXESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6542358
• LogD (pH = 7.4): 1.1661934
• Log P: 1.8642964
• 摩尔折射率: 87.4285 cm^3
• 极化性: 32.51243 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: -0.82
• LOG S: 0.33
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3