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

• ChemBase编号: 594252
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H18N6O/c1-11-14(13-3-5-18-7-12(13)8-20-11)9-21-17(24)15-10-22-23-6-2-4-19-16(15)23/h2,4,6,8,10,18H,3,5,7,9H2,1H3,(H,21,24)
• InChIKey: UJVZQQKAAIJXRW-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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.433189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0651493
• LogD (pH = 7.4): -1.5329034
• Log P: -0.036302824
• 摩尔折射率: 101.3535 cm^3
• 极化性: 33.77872 Å^3
• 极化表面积: 84.21 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: 0.34
• LOG S: -1.85
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3