2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 355350
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(N2CCC(NCC(=O)N3CCCC3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC1)CNC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-17-15-20(25-22(24-17)18-7-3-2-4-8-18)26-13-9-19(10-14-26)23-16-21(28)27-11-5-6-12-27/h2-4,7-8,15,19,23H,5-6,9-14,16H2,1H3
• InChIKey: HAFBXGRTUDBGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2159536
• LogD (pH = 7.4): 1.0934327
• Log P: 2.6322908
• 摩尔折射率: 122.8646 cm^3
• 极化性: 43.252243 Å^3
• 极化表面积: 61.36 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: 2.25
• LOG S: -3.89
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5