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

• ChemBase编号: 640084
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1cc(N3CCCCC3)ncn1)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c26-19(27)6-5-15-11-16-13-24(9-4-10-25(16)22-15)18-12-17(20-14-21-18)23-7-2-1-3-8-23/h11-12,14H,1-10,13H2,(H,26,27)
• InChIKey: PKBKNIMBEBYHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[6-(piperidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[6-(piperidin-1-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[6-(1-piperidinyl)-4-pyrimidinyl]-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: 3.826928
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.057041347
• LogD (pH = 7.4): -0.5237042
• Log P: 0.077456184
• 摩尔折射率: 116.1232 cm^3
• 极化性: 38.31911 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 1.25
• LOG S: -2.57
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5