2-(propan-2-yl)-6-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-4-ol

• ChemBase编号: 343238
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1c(N2CCC(NC(c3sccc3)CC)CC2)cc(nc1C(C)C)O
• Canonical SMILES: CCC(c1cccs1)NC1CCN(CC1)c1cc(O)nc(n1)C(C)C
• InChI: InChI=1S/C19H28N4OS/c1-4-15(16-6-5-11-25-16)20-14-7-9-23(10-8-14)17-12-18(24)22-19(21-17)13(2)3/h5-6,11-15,20H,4,7-10H2,1-3H3,(H,21,22,24)
• InChIKey: HQDMSQSJDMAXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-6-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-isopropyl-6-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-4-ol
• 别名: 2-isopropyl-6-(4-{[1-(2-thienyl)propyl]amino}piperidin-1-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.336445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7947618
• LogD (pH = 7.4): 2.9492512
• Log P: 5.082907
• 摩尔折射率: 104.1863 cm^3
• 极化性: 39.50211 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.13
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6