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

• ChemBase编号: 737451
• 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)NCCc1n[nH]c2c1CCCC2
• Canonical SMILES: N1CCc2c(C1)sc1c2c(NCCc2n[nH]c3c2CCCC3)ncn1
• InChI: InChI=1S/C18H22N6S/c1-2-4-13-11(3-1)14(24-23-13)6-8-20-17-16-12-5-7-19-9-15(12)25-18(16)22-10-21-17/h10,19H,1-9H2,(H,23,24)(H,20,21,22)
• InChIKey: LCVOQIWPBWZBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-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-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-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: 16.169174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.36168507
• LogD (pH = 7.4): 1.1457276
• Log P: 2.6546242
• 摩尔折射率: 102.8549 cm^3
• 极化性: 37.919167 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: 2.94
• LOG S: -3.29
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4