N-(2-methoxyethyl)-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 745231
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H27N7O/c1-13-11-14-12-24(8-9-25(14)23-13)17-15-3-5-19-6-4-16(15)21-18(22-17)20-7-10-26-2/h11,19H,3-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: NETZCKGJVKMEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 15.512902
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6689334
• LogD (pH = 7.4): -1.3563277
• Log P: 0.80572695
• 摩尔折射率: 115.3985 cm^3
• 极化性: 37.931713 Å^3
• 极化表面积: 80.13 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: -0.68
• LOG S: -1.53
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 5