6-[2-(azepan-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 438394
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1Cc2n(nc(c2)CN2CCCCCC2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)CN1CCCCCC1
• InChI: InChI=1S/C18H24N6O3/c25-16-10-15(19-18(27)20-16)17(26)23-7-8-24-14(12-23)9-13(21-24)11-22-5-3-1-2-4-6-22/h9-10H,1-8,11-12H2,(H2,19,20,25,27)
• InChIKey: CQSJKCIISLRFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(azepan-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(azepan-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(1-azepanylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.86214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7303655
• LogD (pH = 7.4): -0.99792325
• Log P: -0.68030196
• 摩尔折射率: 111.0782 cm^3
• 极化性: 37.54957 Å^3
• 极化表面积: 99.57 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: -0.91
• LOG S: -2.45
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 3