5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 561473
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(nc(cc1N1CCC(NCC2NC(=O)CC2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCC1CCC(=O)N1
• InChI: InChI=1S/C18H30N6O/c1-4-13-11-16(22-18(21-13)23(2)3)24-9-7-14(8-10-24)19-12-15-5-6-17(25)20-15/h11,14-15,19H,4-10,12H2,1-3H3,(H,20,25)
• InChIKey: BSKAMTLTLBWKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one
• 别名: 5-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5738142
• LogD (pH = 7.4): -1.3733554
• Log P: 1.3233638
• 摩尔折射率: 101.1729 cm^3
• 极化性: 37.800514 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.052823

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.14
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6