2-cyclopropyl-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 473140
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(c(C(=O)NCCc2cnccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCc1cccnc1
• InChI: InChI=1S/C15H16N4O2/c20-14(17-7-5-10-2-1-6-16-8-10)12-9-18-13(11-3-4-11)19-15(12)21/h1-2,6,8-9,11H,3-5,7H2,(H,17,20)(H,18,19,21)
• InChIKey: UXIWYYWFNKROIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-(2-pyridin-3-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Log P: 2.0464773
• 摩尔折射率: 78.2261 cm^3
• 极化性: 29.107126 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.898724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9548484
• LogD (pH = 7.4): 2.045018

Provided by Chembridge

• Log P: 0.31
• LOG S: -1.55
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2