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

• ChemBase编号: 639010
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nc(cc1=O)CN1Cc3n(nc(c3)CCC(=O)O)CCC1)cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18-11-15(20-17-4-1-2-8-23(17)18)12-22-7-3-9-24-16(13-22)10-14(21-24)5-6-19(26)27/h1-2,4,8,10-11H,3,5-7,9,12-13H2,(H,26,27)
• InChIKey: MFOHTQHJTPRWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-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: 3.9094982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0840964
• LogD (pH = 7.4): -2.8009543
• Log P: -2.0795672
• 摩尔折射率: 113.7934 cm^3
• 极化性: 37.617455 Å^3
• 极化表面积: 91.03 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: 0.38
• LOG S: -2.2
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5