[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

• ChemBase编号: 540894
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(onc1C)C)CN(Cc1nn2c(c1)CN(Cc1oc(cc1)C)CC2)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2n(n1)CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-5-6-19(26-14)12-24-7-8-25-18(11-24)9-17(21-25)10-23(4)13-20-15(2)22-27-16(20)3/h5-6,9H,7-8,10-13H2,1-4H3
• InChIKey: SHBNVNCNNSZYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)({5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• 别名: 1-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-({5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30474102
• LogD (pH = 7.4): 1.4756751
• Log P: 1.5180786
• 摩尔折射率: 117.3821 cm^3
• 极化性: 39.59452 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.95
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 6