1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-(thiolan-3-yl)piperidin-4-amine

• ChemBase编号: 746570
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: n1c(nc(cc1N1CCC(NC2CCSC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C19H31N5OS/c1-2-15-13-18(22-19(21-15)24-8-10-25-11-9-24)23-6-3-16(4-7-23)20-17-5-12-26-14-17/h13,16-17,20H,2-12,14H2,1H3
• InChIKey: DEFUUFHNMAMKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-(thiolan-3-yl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-(thiolan-3-yl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-(tetrahydro-3-thienyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4291317
• LogD (pH = 7.4): -0.44866627
• Log P: 2.4330235
• 摩尔折射率: 110.03 cm^3
• 极化性: 41.45463 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.98
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5