1-(2-amino-5-ethylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 547497
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(N2CCC(CC2)(c2cnccc2)O)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)(O)c1cccnc1)N
• InChI: InChI=1S/C16H21N5O/c1-2-12-10-19-15(17)20-14(12)21-8-5-16(22,6-9-21)13-4-3-7-18-11-13/h3-4,7,10-11,22H,2,5-6,8-9H2,1H3,(H2,17,19,20)
• InChIKey: UNBMGYGIYJDLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.034070488
• LogD (pH = 7.4): 1.1546104
• Log P: 1.3087159
• 摩尔折射率: 87.8226 cm^3
• 极化性: 32.211605 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.58
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3