N-[2-(dimethylamino)ethyl]-5-(2-methyloxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 565084
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)C1(OCCCC1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C1(C)CCCCO1)C
• InChI: InChI=1S/C18H29N5O3/c1-18(6-4-5-11-26-18)17(25)22-9-10-23-14(13-22)12-15(20-23)16(24)19-7-8-21(2)3/h12H,4-11,13H2,1-3H3,(H,19,24)
• InChIKey: OUXVZFSZZOGWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(2-methyloxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(2-methyloxane-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.04443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7700996
• LogD (pH = 7.4): -1.021516
• Log P: 0.11765113
• 摩尔折射率: 110.36 cm^3
• 极化性: 37.773476 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.24
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5