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

• ChemBase编号: 435442
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)NCc1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NCc1ccccc1)CNCC2
• InChI: InChI=1S/C20H19N7/c21-8-15-18(16-12-23-7-6-17(16)27-19(15)22)14-10-25-20(26-11-14)24-9-13-4-2-1-3-5-13/h1-5,10-11,23H,6-7,9,12H2,(H2,22,27)(H,24,25,26)
• InChIKey: VXSLCKAJCSAPHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518549
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.49734
• LogD (pH = 7.4): -0.14826958
• Log P: 1.6050142
• 摩尔折射率: 107.1693 cm^3
• 极化性: 40.393417 Å^3
• 极化表面积: 112.54 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: 3
• Log P: 1.79
• LOG S: -2.59
• 极化表面积: 112.54 Å^2
• 可自由旋转的化学键: 4