4-methyl-2-phenyl-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 334194
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(N2CC(C(=O)N3CCCC3)NCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-13-18(23-19(22-15)16-7-3-2-4-8-16)25-12-9-21-17(14-25)20(26)24-10-5-6-11-24/h2-4,7-8,13,17,21H,5-6,9-12,14H2,1H3
• InChIKey: MRTHHOWOOBZMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-phenyl-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-methyl-2-phenyl-6-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.8485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10080865
• LogD (pH = 7.4): 2.305026
• Log P: 2.600181
• 摩尔折射率: 113.2089 cm^3
• 极化性: 39.56507 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3