4-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 837703
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(N2CCN(Cc3c(cc4c(c3)OCCCO4)OC)CC2)ccnc1N
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H25N5O3/c1-25-15-12-17-16(26-9-2-10-27-17)11-14(15)13-23-5-7-24(8-6-23)18-3-4-21-19(20)22-18/h3-4,11-12H,2,5-10,13H2,1H3,(H2,20,21,22)
• InChIKey: PWEDHEONZGBTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.82768
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.71076775
• LogD (pH = 7.4): 1.2988149
• Log P: 1.5891106
• 摩尔折射率: 105.0595 cm^3
• 极化性: 39.096447 Å^3
• 极化表面积: 85.97 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: 1
• Log P: 1.67
• LOG S: -2.32
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4