1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 427684
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnc(nc1C)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15-18(13-22-21(23-15)24(2)3)20(27)25-11-7-10-17(14-25)19(26)12-16-8-5-4-6-9-16/h4-6,8-9,13,17H,7,10-12,14H2,1-3H3
• InChIKey: VJSNVOCSWYLYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-3-piperidinyl)-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6579413
• LogD (pH = 7.4): 2.658899
• Log P: 2.6589115
• 摩尔折射率: 107.0611 cm^3
• 极化性: 39.79083 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5