3-butyl-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 339926
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-4-5-6-15-18(24)21(3)9-10-22(15)17(23)14-11-19-16(13-7-8-13)20-12(14)2/h11,13,15H,4-10H2,1-3H3
• InChIKey: YXMVFVJGBACDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6074984
• LogD (pH = 7.4): 1.6075909
• Log P: 1.6075921
• 摩尔折射率: 92.1603 cm^3
• 极化性: 34.933804 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: 0.56
• LOG S: -2.09
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5