4-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazine-2-carbonyl}morpholine

• ChemBase编号: 661724
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C(C(=O)N2CCOCC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1C)C(C)C)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c1-12(2)16-20-10-14(13(3)21-16)17(24)23-5-4-19-11-15(23)18(25)22-6-8-26-9-7-22/h10,12,15,19H,4-9,11H2,1-3H3
• InChIKey: APXBHASFGQNANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazine-2-carbonyl}morpholine
• IUPAC传统名: 4-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperazine-2-carbonyl]morpholine
• 别名: 4-({1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.796082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8790512
• LogD (pH = 7.4): -0.4713958
• Log P: -0.30512494
• 摩尔折射率: 97.2868 cm^3
• 极化性: 37.184326 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.41
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3