2-cyclopropyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 827409
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-18-16(11-21-17(22-18)14-3-4-14)19(25)23-8-5-15(6-9-23)26-12-13-2-1-7-20-10-13/h1-2,7,10-11,14-15H,3-6,8-9,12H2,(H,21,22,24)
• InChIKey: ORTSLODGNDERNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.891546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8613728
• LogD (pH = 7.4): 1.9210198
• Log P: 1.9219944
• 摩尔折射率: 96.8433 cm^3
• 极化性: 36.44269 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.59
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5