N4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase编号: 581672
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(cc(n1)N)NCc1cc2c(OCCCO2)cc1)N1CCCC1
• Canonical SMILES: Nc1cc(NCc2ccc3c(c2)OCCCO3)nc(n1)N1CCCC1
• InChI: InChI=1S/C18H23N5O2/c19-16-11-17(22-18(21-16)23-6-1-2-7-23)20-12-13-4-5-14-15(10-13)25-9-3-8-24-14/h4-5,10-11H,1-3,6-9,12H2,(H3,19,20,21,22)
• InChIKey: UAGHANVXUGHMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.51911
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0565635
• LogD (pH = 7.4): 2.2544596
• Log P: 2.3726954
• 摩尔折射率: 100.5945 cm^3
• 极化性: 36.180714 Å^3
• 极化表面积: 85.53 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.73
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4