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

• ChemBase编号: 418840
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Nc1ncnc2c1c1CCNCc1s2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H20N6S/c1-9(5-11-6-10(2)21-22-11)20-15-14-12-3-4-17-7-13(12)23-16(14)19-8-18-15/h6,8-9,17H,3-5,7H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: BVHBAPMFQGXLCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3698585
• LogD (pH = 7.4): 0.13908207
• Log P: 1.6476979
• 摩尔折射率: 94.9172 cm^3
• 极化性: 35.043163 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -2.44
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4