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

• ChemBase编号: 443428
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(c(C(=O)NCc2nn3c(c2)CNCCC3)cccn1)N(C1CCCCC1)C
• Canonical SMILES: CN(c1ncccc1C(=O)NCc1cc2n(n1)CCCNC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-26(17-7-3-2-4-8-17)20-19(9-5-11-23-20)21(28)24-14-16-13-18-15-22-10-6-12-27(18)25-16/h5,9,11,13,17,22H,2-4,6-8,10,12,14-15H2,1H3,(H,24,28)
• InChIKey: MJBHQCIKENINPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.099222
• LogD (pH = 7.4): 0.67298317
• Log P: 1.9322515
• 摩尔折射率: 122.6482 cm^3
• 极化性: 41.88924 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.8
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5