N-[(1-hydroxycyclohexyl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 332423
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(ncc(C(=O)NCC2(O)CCCCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)19-14-16-8-12(9-17-14)13(20)18-10-15(21)6-4-3-5-7-15/h8-9,11,21H,3-7,10H2,1-2H3,(H,18,20)(H,16,17,19)
• InChIKey: YKNWQKPVWPLISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5871935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0818527
• LogD (pH = 7.4): 1.0819349
• Log P: 1.0819361
• 摩尔折射率: 83.2007 cm^3
• 极化性: 30.844545 Å^3
• 极化表面积: 87.14 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: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.02
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5