4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 584242
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N7O/c1-13-17(12-22-18(24-13)14-4-2-5-20-9-14)19(27)23-10-15-8-16-11-21-6-3-7-26(16)25-15/h2,4-5,8-9,12,21H,3,6-7,10-11H2,1H3,(H,23,27)
• InChIKey: PMWONRSGLLZYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -3.0401056
• LogD (pH = 7.4): -1.3531038
• Log P: -0.094856784
• 摩尔折射率: 123.5588 cm^3
• 极化性: 38.84661 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.292914
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.09
• LOG S: -3.08
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2