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

• ChemBase编号: 436049
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N6O/c1-14-19(18-7-8-22-9-15(18)10-23-14)13-24-20(28)16-11-25-21(26-12-16)27-17-5-3-2-4-6-17/h2-6,10-12,22H,7-9,13H2,1H3,(H,24,28)(H,25,26,27)
• InChIKey: YMHPWQMXDOJUIW-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]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.7422905
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.549676
• LogD (pH = 7.4): -0.017429082
• Log P: 1.4791718
• 摩尔折射率: 108.7344 cm^3
• 极化性: 40.64331 Å^3
• 极化表面积: 91.83 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: 3
• Log P: 0.8
• LOG S: -1.31
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 5