6-methyl-4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 563254
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1nn3c(c1)CNCCC3)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20N6O2/c1-12-4-2-5-16-20-11-15(18(26)24(12)16)17(25)21-9-13-8-14-10-19-6-3-7-23(14)22-13/h2,4-5,8,11,19H,3,6-7,9-10H2,1H3,(H,21,25)
• InChIKey: HTHPPUGWTKODEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-4-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.97991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5408542
• LogD (pH = 7.4): -1.9123553
• Log P: -0.65529466
• 摩尔折射率: 110.5571 cm^3
• 极化性: 36.45935 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.26
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 3