2-{[2-(ethoxymethyl)-7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 553532
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(nc(nc1CCN(Cc1cnccc1)CC2)COCC)NCCO
• Canonical SMILES: OCCNc1nc(COCC)nc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H27N5O2/c1-2-26-14-18-22-17-6-10-24(13-15-4-3-7-20-12-15)9-5-16(17)19(23-18)21-8-11-25/h3-4,7,12,25H,2,5-6,8-11,13-14H2,1H3,(H,21,22,23)
• InChIKey: IUAOHSOTIDISCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(ethoxymethyl)-7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-(ethoxymethyl)-7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[2-(ethoxymethyl)-7-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585685
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7356939
• LogD (pH = 7.4): 0.06209274
• Log P: 0.97181267
• 摩尔折射率: 103.8335 cm^3
• 极化性: 38.73671 Å^3
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -0.22
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 8