1-cyclopropyl-4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 670857
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)C2CN(C(=O)C2)C2CC2)CC1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C18H23N7O2/c1-12-8-15(25-18(21-12)19-11-20-25)22-4-6-23(7-5-22)17(27)13-9-16(26)24(10-13)14-2-3-14/h8,11,13-14H,2-7,9-10H2,1H3
• InChIKey: QGLDYDVDXLRNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.67311174
• LogD (pH = 7.4): -0.67309964
• Log P: -0.67309946
• 摩尔折射率: 110.0076 cm^3
• 极化性: 36.831528 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.99
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3