(4aS,8aS)-2-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 685825
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2nc(N3C[C@H]4[C@](CC3)(O)CCCC4)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25N5O/c1-13-11-19-17(21-16(13)15-6-9-20-22(15)2)23-10-8-18(24)7-4-3-5-14(18)12-23/h6,9,11,14,24H,3-5,7-8,10,12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: VOFNFJPULQXBDT-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3098047
• LogD (pH = 7.4): 2.3122177
• Log P: 2.3122485
• 摩尔折射率: 105.7849 cm^3
• 极化性: 36.695328 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.61
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2