5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 751985
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2CCN(c3cc(OC)ccc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-17(13-20-19(21-14)22(2)3)18(25)24-10-8-23(9-11-24)15-6-5-7-16(12-15)26-4/h5-7,12-13H,8-11H2,1-4H3
• InChIKey: LGNOFRJJTQOYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8451936
• LogD (pH = 7.4): 1.84648
• Log P: 1.8464965
• 摩尔折射率: 103.572 cm^3
• 极化性: 37.862316 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4