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

• ChemBase编号: 828645
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n12c(cc(n1)CN(C)C)CN(Cc1cnc(c3sccc3)nc1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C18H22N6S/c1-22(2)12-15-8-16-13-23(5-6-24(16)21-15)11-14-9-19-18(20-10-14)17-4-3-7-25-17/h3-4,7-10H,5-6,11-13H2,1-2H3
• InChIKey: BNQCOXKRQYZFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2139962
• LogD (pH = 7.4): 1.5067412
• Log P: 1.831435
• 摩尔折射率: 123.011 cm^3
• 极化性: 39.013226 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 0.67
• LOG S: -1.35
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5