2-amino-6-(2-methylpropanoyl)-4-[2-(propylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 353826
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C(C)C)N)C#N)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)c1c(C#N)c(N)nc2c1CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C20H25N7O/c1-4-6-23-20-24-9-13(10-25-20)17-14(8-21)18(22)26-16-5-7-27(11-15(16)17)19(28)12(2)3/h9-10,12H,4-7,11H2,1-3H3,(H2,22,26)(H,23,24,25)
• InChIKey: QPORGXMIHWJBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylpropanoyl)-4-[2-(propylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-methylpropanoyl)-4-[2-(propylamino)pyrimidin-5-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-isobutyryl-4-[2-(propylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.733254
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6121372
• LogD (pH = 7.4): 1.6133207
• Log P: 1.6133358
• 摩尔折射率: 110.5966 cm^3
• 极化性: 41.59422 Å^3
• 极化表面积: 120.82 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: 2
• Log P: 2.17
• LOG S: -4.08
• 极化表面积: 120.82 Å^2
• 可自由旋转的化学键: 5