N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 392128
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(sc3c1CCNC3)ncnc2N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1ncnc2c1c1CCNCc1s2)C
• InChI: InChI=1S/C18H24N6S/c1-12-9-13(2)24(22-12)8-4-7-23(3)17-16-14-5-6-19-10-15(14)25-18(16)21-11-20-17/h9,11,19H,4-8,10H2,1-3H3
• InChIKey: SKHIIRMIWCIUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66954833
• LogD (pH = 7.4): 0.8405215
• Log P: 2.3468726
• 摩尔折射率: 114.6978 cm^3
• 极化性: 38.643166 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.15
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5