N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 665008
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H22N6O/c1-11-14(13-2-3-18-6-12(13)7-20-11)8-21-17(24)15-10-23-5-4-19-9-16(23)22-15/h7,10,18-19H,2-6,8-9H2,1H3,(H,21,24)
• InChIKey: PBVXGQLYGZQFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.848905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.904699
• LogD (pH = 7.4): -2.3226354
• Log P: -0.76498294
• 摩尔折射率: 91.7234 cm^3
• 极化性: 34.769703 Å^3
• 极化表面积: 83.87 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: 3
• Log P: -1.17
• LOG S: -0.59
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 3