N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 650997
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H22N6S/c1-2-4-11-13(5-3-1)23-24-14(11)8-20-17-16-12-6-7-19-9-15(12)25-18(16)22-10-21-17/h10,19H,1-9H2,(H,23,24)(H,20,21,22)
• InChIKey: HTHGZFPDYLBJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-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-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-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: 15.392079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15221709
• LogD (pH = 7.4): 1.3537636
• Log P: 2.8621802
• 摩尔折射率: 102.7565 cm^3
• 极化性: 37.99593 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.85
• LOG S: -3.21
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3