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

• ChemBase编号: 637455
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12c(nc(nc1CCN(CC2)C1CNCCC1)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C17H29N5O/c1-13-20-16-6-10-22(14-4-3-7-18-12-14)9-5-15(16)17(21-13)19-8-11-23-2/h14,18H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: LNJKKXCTHSKBBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.393526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.231322
• LogD (pH = 7.4): -1.5232167
• Log P: 0.96109927
• 摩尔折射率: 94.8626 cm^3
• 极化性: 35.668636 Å^3
• 极化表面积: 62.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.33
• 极化表面积: 62.31 Å^2