2-[4-(2-methyl-4-phenylpyrimidine-5-carbonyl)morpholin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 587898
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2C(CC(=O)N3CCCC3)COCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C22H26N4O3/c1-16-23-14-19(21(24-16)17-7-3-2-4-8-17)22(28)26-11-12-29-15-18(26)13-20(27)25-9-5-6-10-25/h2-4,7-8,14,18H,5-6,9-13,15H2,1H3
• InChIKey: PTVAUFGZSCUHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-4-phenylpyrimidine-5-carbonyl)morpholin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-methyl-4-phenylpyrimidine-5-carbonyl)morpholin-3-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3848891
• LogD (pH = 7.4): 1.3850477
• Log P: 1.3850497
• 摩尔折射率: 109.668 cm^3
• 极化性: 42.950726 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.32
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4