7-[(6-ethoxypyridin-3-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 673042
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(ncnc1CCN(Cc1cnc(cc1)OCC)CC2)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)Cc1ccc(nc1)OCC
• InChI: InChI=1S/C19H27N5O2/c1-3-26-18-5-4-15(12-21-18)13-24-9-6-16-17(7-10-24)22-14-23-19(16)20-8-11-25-2/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,20,22,23)
• InChIKey: YRCDSCLBVDELOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-ethoxypyridin-3-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(6-ethoxypyridin-3-yl)methyl]-N-(2-methoxyethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(6-ethoxypyridin-3-yl)methyl]-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.585268
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0177023
• LogD (pH = 7.4): 0.78042436
• Log P: 1.6701604
• 摩尔折射率: 104.2836 cm^3
• 极化性: 38.799786 Å^3
• 极化表面积: 72.4 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: 1
• Log P: 1.68
• LOG S: -2.23
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 8