6-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 394758
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H25N5O/c1-13-21-17(12-18(25)22-13)15-7-10-24(11-8-15)19-20-9-6-16(23-19)14-4-2-3-5-14/h6,9,12,14-15H,2-5,7-8,10-11H2,1H3,(H,21,22,25)
• InChIKey: HDZTWJXXPUSFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(4-cyclopentyl-2-pyrimidinyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.923454
• LogD (pH = 7.4): 3.93254
• Log P: 3.9326594
• 摩尔折射率: 98.2604 cm^3
• 极化性: 36.65998 Å^3
• 极化表面积: 75.03 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: 1
• Log P: 2.51
• LOG S: -3.82
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3