4,6-dimethyl-2-{4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 825800
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(N2CCN(C(=O)c3oc(cc3)CN3CCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-13-16(2)22-20(21-15)25-11-9-24(10-12-25)19(26)18-6-5-17(27-18)14-23-7-3-4-8-23/h5-6,13H,3-4,7-12,14H2,1-2H3
• InChIKey: OKMKYWLTMIRVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-{4-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1259075
• LogD (pH = 7.4): 0.7338283
• Log P: 1.354936
• 摩尔折射率: 105.6238 cm^3
• 极化性: 39.16152 Å^3
• 极化表面积: 65.71 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: 1.94
• LOG S: -3.55
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4