4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 441867
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(C(=O)N2CCOCC2)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)C(=O)N2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H27N5O2/c1-13-12-17(24-18(20-13)14(2)15(3)21-24)22-6-4-16(5-7-22)19(25)23-8-10-26-11-9-23/h12,16H,4-11H2,1-3H3
• InChIKey: HZGCXMXVCBYIAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1211659
• LogD (pH = 7.4): 1.1214849
• Log P: 1.1214889
• 摩尔折射率: 110.7517 cm^3
• 极化性: 37.690514 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2