N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 607737
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc3c(c(n1)C)CCC3)cc2)C(C)C
• Canonical SMILES: CC(c1nc2c(o1)ccc(c2)C(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C21H24N4O2/c1-12(2)21-25-17-11-14(7-8-18(17)27-21)20(26)22-10-9-19-23-13(3)15-5-4-6-16(15)24-19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,26)
• InChIKey: LSZNHWTUYCDJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4966135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.39863
• LogD (pH = 7.4): 3.398966
• Log P: 3.3989704
• 摩尔折射率: 102.8762 cm^3
• 极化性: 39.99468 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.33
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4