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

• ChemBase编号: 609791
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1c(nccc1)OCC
• Canonical SMILES: CCOCc1nc(NCc2cccnc2OCC)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N5O2/c1-3-25-13-17-23-16-8-11-20-10-7-15(16)18(24-17)22-12-14-6-5-9-21-19(14)26-4-2/h5-6,9,20H,3-4,7-8,10-13H2,1-2H3,(H,22,23,24)
• InChIKey: PEIQIWUSVODAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.82671
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2424656
• LogD (pH = 7.4): -0.041786186
• Log P: 2.035877
• 摩尔折射率: 103.7718 cm^3
• 极化性: 38.79657 Å^3
• 极化表面积: 81.19 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: 1.96
• LOG S: -2.47
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 8