4-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 842889
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)C2CC(=O)NC2)CC1)C)N1CCOCC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c1-13-21-16(11-17(22-13)23-6-8-27-9-7-23)14-2-4-24(5-3-14)19(26)15-10-18(25)20-12-15/h11,14-15H,2-10,12H2,1H3,(H,20,25)
• InChIKey: AHPVPWNXLUTOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 4-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 4-({4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.904249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33211508
• LogD (pH = 7.4): 0.054199837
• Log P: 0.062253304
• 摩尔折射率: 101.4524 cm^3
• 极化性: 38.202606 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: 5
• 质子供体: 1
• Log P: -1.88
• LOG S: -1.63
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3