5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 597158
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H21N5O/c1-13-8-14(2)23(21-13)16-5-6-22(12-16)11-15-9-19-18(20-10-15)17-4-3-7-24-17/h3-4,7-10,16H,5-6,11-12H2,1-2H3
• InChIKey: GZTFBFKIBCVQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-2-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55328256
• LogD (pH = 7.4): 1.2090877
• Log P: 1.8405867
• 摩尔折射率: 114.3672 cm^3
• 极化性: 35.541492 Å^3
• 极化表面积: 59.98 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: 1.67
• LOG S: -1.98
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4