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

• ChemBase编号: 626864
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O3/c1-14-16(11-21-20(22-14)23(2)3)19(26)25-8-6-24(7-9-25)12-15-4-5-17-18(10-15)28-13-27-17/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: XTDHRGYEDMVITK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8169408
• LogD (pH = 7.4): 1.4425383
• Log P: 1.460754
• 摩尔折射率: 106.9898 cm^3
• 极化性: 40.047127 Å^3
• 极化表面积: 71.03 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: 0
• Log P: 1.6
• LOG S: -3.36
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4