4-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 408239
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1nnc2n1c(C)cc(n2)C)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c1-12-11-13(2)24-15(20-21-18(24)19-12)17(26)22-5-3-14(4-6-22)16(25)23-7-9-27-10-8-23/h11,14H,3-10H2,1-2H3
• InChIKey: NFACVFHGKDUWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine-4-carbonyl)morpholine
• 别名: 5,7-dimethyl-3-{[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6516693
• LogD (pH = 7.4): -1.6516683
• Log P: -1.6516682
• 摩尔折射率: 102.168 cm^3
• 极化性: 36.86724 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.89
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 2