4-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 505222
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cnc(nc2)N2CCOCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-13-9-14(2)24(21-13)16-3-4-23(12-16)17(25)15-10-19-18(20-11-15)22-5-7-26-8-6-22/h9-11,16H,3-8,12H2,1-2H3
• InChIKey: KLECAYBJEHTVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4219529
• LogD (pH = 7.4): 0.424736
• Log P: 0.4247716
• 摩尔折射率: 110.3434 cm^3
• 极化性: 36.45799 Å^3
• 极化表面积: 76.38 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: 0.26
• LOG S: -3.33
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3