6-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 538126
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(N2CCN(CC3=Cc4c(OC3)ccc(c4)Cl)CC2)cc(ncn1)N
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C18H20ClN5O/c19-15-1-2-16-14(8-15)7-13(11-25-16)10-23-3-5-24(6-4-23)18-9-17(20)21-12-22-18/h1-2,7-9,12H,3-6,10-11H2,(H2,20,21,22)
• InChIKey: YGVUUECKICFZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[(6-chloro-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16516706
• LogD (pH = 7.4): 2.3832703
• Log P: 2.6268175
• 摩尔折射率: 102.523 cm^3
• 极化性: 37.58008 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.75
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3