5-methyl-4-[(2-methylpyridin-3-yl)oxy]-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 748682
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H26N6O2/c1-14-18(23-13-24-19(14)28-17-6-5-7-21-15(17)2)26-11-8-22-16(12-26)20(27)25-9-3-4-10-25/h5-7,13,16,22H,3-4,8-12H2,1-2H3
• InChIKey: WAJVJLHOELONND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methylpyridin-3-yl)oxy]-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-methyl-4-[(2-methylpyridin-3-yl)oxy]-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 5-methyl-4-[(2-methyl-3-pyridinyl)oxy]-6-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.848135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61343414
• LogD (pH = 7.4): 1.1996963
• Log P: 1.4743189
• 摩尔折射率: 107.2364 cm^3
• 极化性: 40.506374 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.87
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4