7-[3-(1,2-oxazinan-2-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 459626
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(n2c(nc1)CN(C(=O)CCN1OCCCC1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CCN1CCCCO1
• InChI: InChI=1S/C14H21N5O3/c15-14(21)11-9-16-12-10-17(6-7-19(11)12)13(20)3-5-18-4-1-2-8-22-18/h9H,1-8,10H2,(H2,15,21)
• InChIKey: RVDHURNGBUSZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1,2-oxazinan-2-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(1,2-oxazinan-2-yl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[3-(1,2-oxazinan-2-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9627366
• LogD (pH = 7.4): -1.9339813
• Log P: -1.9336004
• 摩尔折射率: 79.6589 cm^3
• 极化性: 30.45461 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4