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

• ChemBase编号: 512030
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(nc2c(c1NCc1n(cnc1)CCOC)CCNCC2)NC1CC1
• Canonical SMILES: COCCn1cncc1CNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C18H27N7O/c1-26-9-8-25-12-20-10-14(25)11-21-17-15-4-6-19-7-5-16(15)23-18(24-17)22-13-2-3-13/h10,12-13,19H,2-9,11H2,1H3,(H2,21,22,23,24)
• InChIKey: HFMFOVUFZHSJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.077248
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.653321
• LogD (pH = 7.4): -1.8471636
• Log P: 0.35352653
• 摩尔折射率: 104.7005 cm^3
• 极化性: 38.016586 Å^3
• 极化表面积: 88.92 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: 5
• 质子供体: 3
• Log P: -1.54
• LOG S: -0.79
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 8