N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 455873
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(ncnc1CCNCC2)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H22N4O2/c1-8-23-16-3-2-13(10-17(16)24-9-1)11-20-18-14-4-6-19-7-5-15(14)21-12-22-18/h2-3,10,12,19H,1,4-9,11H2,(H,20,21,22)
• InChIKey: PNCPHUKTUFEGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.36265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8523046
• LogD (pH = 7.4): -0.75140536
• Log P: 1.3312584
• 摩尔折射率: 94.3998 cm^3
• 极化性: 35.265488 Å^3
• 极化表面积: 68.3 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: 2
• Log P: 1.72
• LOG S: -2.04
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 3