6-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 714229
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H21N5O/c1-11-20-15(9-16(23)21-11)12-5-7-22(8-6-12)17-13-3-2-4-14(13)18-10-19-17/h9-10,12H,2-8H2,1H3,(H,20,21,23)
• InChIKey: AHWLCJVRUMSIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6908941
• LogD (pH = 7.4): 3.0084548
• Log P: 3.0145428
• 摩尔折射率: 89.8926 cm^3
• 极化性: 32.904312 Å^3
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.13
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 2