N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 603030
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(nc2c(c1NCc1n(cnc1)CCOC)CCNCC2)N(C)C
• Canonical SMILES: COCCn1cncc1CNc1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-23(2)17-21-15-5-7-18-6-4-14(15)16(22-17)20-11-13-10-19-12-24(13)8-9-25-3/h10,12,18H,4-9,11H2,1-3H3,(H,20,21,22)
• InChIKey: XUXBFCLIMVXRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.611969
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4372556
• LogD (pH = 7.4): -1.675125
• Log P: 0.52322775
• 摩尔折射率: 101.7241 cm^3
• 极化性: 36.90125 Å^3
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.09
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 7