4-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 584007
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1C2CCN(CC1)CC2
• Canonical SMILES: COCCNc1nc(N2CCN3CCC2CC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O/c1-25-13-8-20-18-21-16-3-7-19-6-2-15(16)17(22-18)24-12-11-23-9-4-14(24)5-10-23/h14,19H,2-13H2,1H3,(H,20,21,22)
• InChIKey: UYJIOARFCZPCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(1,4-diazabicyclo[3.2.2]non-4-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 15.516009
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.3459425
• LogD (pH = 7.4): -2.3988264
• Log P: 0.62882864
• 摩尔折射率: 102.8646 cm^3
• 极化性: 38.001007 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -0.68
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5