4-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 629927
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: n1c(N2CCC3(CN(C4CC4)CC(C3)c3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H31N5/c1-17-13-21(26-22(24)25-17)27-11-9-23(10-12-27)14-19(18-5-3-2-4-6-18)15-28(16-23)20-7-8-20/h2-6,13,19-20H,7-12,14-16H2,1H3,(H2,24,25,26)
• InChIKey: GXQGFZHNNNBSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-2-amine
• 别名: 4-(2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7029413
• LogD (pH = 7.4): 0.6607349
• Log P: 3.534252
• 摩尔折射率: 116.0167 cm^3
• 极化性: 43.543518 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.26
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3