N,N,4-trimethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 590872
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-16-18(15-21-20(22-16)23(2)3)19(26)25-11-9-24(10-12-25)13-14-27-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3
• InChIKey: UOFAFVFTYXQQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• 摩尔折射率: 107.1625 cm^3
• 极化性: 40.083443 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74084735
• LogD (pH = 7.4): 1.7085439
• Log P: 1.7570971

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.62