N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 724639
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-15-12-18(26)24-20(23-15)22-10-9-21-19(27)14-25-11-5-8-17(13-25)16-6-3-2-4-7-16/h2-4,6-7,12,17H,5,8-11,13-14H2,1H3,(H,21,27)(H2,22,23,24,26)
• InChIKey: CABJWJGJFDXFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.122574
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3327944
• LogD (pH = 7.4): 0.4127726
• Log P: 0.720464
• 摩尔折射率: 106.2734 cm^3
• 极化性: 40.143314 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7