4-(5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 359142
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cnc(nc2)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H28N6O2/c1-15(2)26-8-5-21-18(26)16-3-6-24(7-4-16)19(27)17-13-22-20(23-14-17)25-9-11-28-12-10-25/h5,8,13-16H,3-4,6-7,9-12H2,1-2H3
• InChIKey: ODRVHJKRYDPWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-{5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5184316
• LogD (pH = 7.4): 1.1583472
• Log P: 1.1874132
• 摩尔折射率: 108.299 cm^3
• 极化性: 40.206707 Å^3
• 极化表面积: 76.38 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: 0.31
• LOG S: -3.58
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4