(2-{4-[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine

• ChemBase编号: 790281
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1c(N2CCN(CC2)CCN(C)C)ncc(c1c1ccc(cc1)C)c1cocc1
• Canonical SMILES: CN(CCN1CCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1cocc1)C
• InChI: InChI=1S/C23H29N5O/c1-18-4-6-19(7-5-18)22-21(20-8-15-29-17-20)16-24-23(25-22)28-13-11-27(12-14-28)10-9-26(2)3/h4-8,15-17H,9-14H2,1-3H3
• InChIKey: VMPLYSNCOLJRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{4-[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine
• 别名: (2-{4-[5-(3-furyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75396144
• LogD (pH = 7.4): 2.3065686
• Log P: 4.0362973
• 摩尔折射率: 118.6211 cm^3
• 极化性: 47.34771 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.82
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6