N4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 653087
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc3c(c2)OCCCO3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O2/c1-12(13-3-4-16-17(11-13)26-10-2-9-25-16)22-18-14-5-7-21-8-6-15(14)23-19(20)24-18/h3-4,11-12,21H,2,5-10H2,1H3,(H3,20,22,23,24)
• InChIKey: HIUIWMPCSLAGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.574968
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0676541
• LogD (pH = 7.4): -0.5791094
• Log P: 1.5976936
• 摩尔折射率: 103.465 cm^3
• 极化性: 38.24914 Å^3
• 极化表面积: 94.32 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: 5
• 质子供体: 3
• Log P: 2.18
• LOG S: -2.65
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 3