N-ethyl-2-{4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 604200
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CCN(Cc3cc4c(cc3C)OCO4)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H25N5O2/c1-3-20-18-4-5-21-19(22-18)24-8-6-23(7-9-24)12-15-11-17-16(10-14(15)2)25-13-26-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: DPGWPQDDTWZURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-{4-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9122661
• LogD (pH = 7.4): 2.7808893
• Log P: 2.9688566
• 摩尔折射率: 103.8236 cm^3
• 极化性: 38.325302 Å^3
• 极化表面积: 62.75 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.31
• 极化表面积: 62.75 Å^2