6-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 358120
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(nc(c2cnccc2)ccn1)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N6O/c25-17-9-16(21-12-22-17)14-4-2-8-24(11-14)18-20-7-5-15(23-18)13-3-1-6-19-10-13/h1,3,5-7,9-10,12,14H,2,4,8,11H2,(H,21,22,25)
• InChIKey: UNRFKHQSZSSMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[4-(3-pyridinyl)-2-pyrimidinyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.39715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.551309
• LogD (pH = 7.4): 2.5760016
• Log P: 2.5763302
• 摩尔折射率: 94.8966 cm^3
• 极化性: 36.541843 Å^3
• 极化表面积: 87.92 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.0
• 极化表面积: 87.92 Å^2
• 可自由旋转的化学键: 3