1-methyl-3-(propan-2-yl)-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 708357
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)15-18(25)22(3)8-9-23(15)17(24)14-10-20-16(21-11-14)13-4-6-19-7-5-13/h4-7,10-12,15H,8-9H2,1-3H3
• InChIKey: BOSQYBUEYVZYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-isopropyl-1-methyl-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 3-isopropyl-1-methyl-4-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.766634
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8397219
• LogD (pH = 7.4): 0.8416373
• Log P: 0.84166175
• 摩尔折射率: 104.069 cm^3
• 极化性: 35.97739 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.63
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3