(1R,2R)-2-[propyl({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl})amino]cyclohexan-1-ol

• ChemBase编号: 339885
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(N([C@H]3[C@H](O)CCCC3)CCC)ncnc1sc1c2CCNC1
• Canonical SMILES: CCCN(c1ncnc2c1c1CCNCc1s2)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H26N4OS/c1-2-9-22(13-5-3-4-6-14(13)23)17-16-12-7-8-19-10-15(12)24-18(16)21-11-20-17/h11,13-14,19,23H,2-10H2,1H3/t13-,14-/m1/s1
• InChIKey: RTAYTPHCAZJVBJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-[propyl({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl})amino]cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol
• 别名: (1R*,2R*)-2-[propyl(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.580778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31708494
• LogD (pH = 7.4): 1.8245536
• Log P: 3.3300977
• 摩尔折射率: 98.7471 cm^3
• 极化性: 37.894768 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.98
• LOG S: -3.26
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4