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

• ChemBase编号: 564835
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(nc(nc1)C(C)C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)18-20-10-16(13(3)21-18)19(27)23-7-4-8-24-15(11-23)9-14(22-24)5-6-17(25)26/h9-10,12H,4-8,11H2,1-3H3,(H,25,26)
• InChIKey: SOJTVKRPFSOUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-[5-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(2-isopropyl-4-methyl-5-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: 3.868213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6145984
• LogD (pH = 7.4): -2.23252
• Log P: 1.032135
• 摩尔折射率: 111.7861 cm^3
• 极化性: 37.720104 Å^3
• 极化表面积: 101.21 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: 1
• Log P: -0.41
• LOG S: -2.87
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5