3-{5-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 416032
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1nc(nc(c1)C(C)C)N)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)14-9-15(21-18(19)20-14)17(27)23-6-3-7-24-13(10-23)8-12(22-24)4-5-16(25)26/h8-9,11H,3-7,10H2,1-2H3,(H,25,26)(H2,19,20,21)
• InChIKey: UMTAQEHRRAPKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-[5-(2-amino-6-isopropylpyrimidine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(2-amino-6-isopropyl-4-pyrimidinyl)carbonyl]-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: 3.8550725
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8001322
• LogD (pH = 7.4): -2.3738399
• Log P: 0.6740662
• 摩尔折射率: 111.4361 cm^3
• 极化性: 37.125725 Å^3
• 极化表面积: 127.23 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: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.23
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 5