4-amino-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 504868
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(N2CCN(Cc3cc4c(OCCO4)cc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H20N6O2/c19-10-14-11-21-18(22-17(14)20)24-5-3-23(4-6-24)12-13-1-2-15-16(9-13)26-8-7-25-15/h1-2,9,11H,3-8,12H2,(H2,20,21,22)
• InChIKey: AEMKUJYMZIXJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.26273283
• LogD (pH = 7.4): 1.453526
• Log P: 1.5429183
• 摩尔折射率: 99.4525 cm^3
• 极化性: 36.575592 Å^3
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.92
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 3