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: 823304
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c1(nc(nc2c1CCNCC2)N)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C15H21N7/c1-10-8-11-9-21(6-7-22(11)20-10)14-12-2-4-17-5-3-13(12)18-15(16)19-14/h8,17H,2-7,9H2,1H3,(H2,16,18,19)
• InChIKey: ALJRLCSCWDZUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 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: 17.567759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0397322
• LogD (pH = 7.4): -1.6178228
• Log P: 0.5509984
• 摩尔折射率: 98.8616 cm^3
• 极化性: 31.709244 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -1.4
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 1