3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 658418
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-19-17-14-4-2-5-15(14)20-18(21-17)23-8-3-9-24-13(11-23)10-12(22-24)6-7-16(25)26/h10H,2-9,11H2,1H3,(H,25,26)(H,19,20,21)
• InChIKey: MPWGCOABKBPFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7775326
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.44667396
• LogD (pH = 7.4): -0.81406647
• Log P: -0.46615326
• 摩尔折射率: 111.8363 cm^3
• 极化性: 36.339767 Å^3
• 极化表面积: 96.17 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: 2.61
• LOG S: -3.63
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5