1-(4-methyl-2-{[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 863599
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nc(nc1)NCC1(CCN(CC1)C)c1ccccc1)C)C(=O)C
• Canonical SMILES: CN1CCC(CC1)(CNc1ncc(c(n1)C)C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-18(16(2)25)13-21-19(23-15)22-14-20(9-11-24(3)12-10-20)17-7-5-4-6-8-17/h4-8,13H,9-12,14H2,1-3H3,(H,21,22,23)
• InChIKey: BWAINLCYECLGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.747283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3315032
• LogD (pH = 7.4): 0.24530499
• Log P: 1.889529
• 摩尔折射率: 102.6186 cm^3
• 极化性: 38.38798 Å^3
• 极化表面积: 58.12 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: 2.28
• LOG S: -3.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5