3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 497807
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H22N6S/c1-11-7-12(2)24(22-11)13-4-6-23(9-13)17-16-14-3-5-19-8-15(14)25-18(16)21-10-20-17/h7,10,13,19H,3-6,8-9H2,1-2H3
• InChIKey: FMGSJOWTYVHJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78082466
• LogD (pH = 7.4): 0.7291862
• Log P: 2.2351148
• 摩尔折射率: 112.399 cm^3
• 极化性: 37.917473 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.82
• LOG S: -2.33
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2