2-cyclopropyl-4-hydroxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 661585
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2c(nc(nc2)C2CC2)O)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C18H17N5O3/c1-10-21-16(23-26-10)13-4-2-11(3-5-13)8-20-17(24)14-9-19-15(12-6-7-12)22-18(14)25/h2-5,9,12H,6-8H2,1H3,(H,20,24)(H,19,22,25)
• InChIKey: MXPGRFYPJBUNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.893007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3946671
• LogD (pH = 7.4): 3.3945353
• Log P: 3.394671
• 摩尔折射率: 106.0959 cm^3
• 极化性: 35.329624 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5