N-methyl-5-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 854096
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)28-18-8-4-6-15(10-18)19(26)16-7-5-9-25(13-16)20(27)17-11-23-21(22-3)24-12-17/h4,6,8,10-12,14,16H,5,7,9,13H2,1-3H3,(H,22,23,24)
• InChIKey: HKCZHHBOUSBHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: 5-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: (3-isopropoxyphenyl)(1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.679623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.098167
• LogD (pH = 7.4): 2.0982597
• Log P: 2.0982609
• 摩尔折射率: 109.4095 cm^3
• 极化性: 40.53788 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.2
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6