4,5-dimethyl-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 324677
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CN(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)24-7-5-6-17(12-24)19(25)23-10-8-22(9-11-23)18-15(3)16(4)20-13-21-18/h13-14,17H,5-12H2,1-4H3
• InChIKey: IMOTYYFZTKBWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• 别名: 4-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9752662
• LogD (pH = 7.4): -0.29356107
• Log P: 1.8869586
• 摩尔折射率: 102.1581 cm^3
• 极化性: 38.421127 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3