2-amino-4-[4-(pyridin-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 743082
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(nc2c(c1c1ccc(OCc3ncccc3)cc1)CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OCc1ccccn1)CNCC2
• InChI: InChI=1S/C21H19N5O/c22-11-17-20(18-12-24-10-8-19(18)26-21(17)23)14-4-6-16(7-5-14)27-13-15-3-1-2-9-25-15/h1-7,9,24H,8,10,12-13H2,(H2,23,26)
• InChIKey: AXOHMRCTMFDJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(pyridin-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(pyridin-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(2-pyridinylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.533342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0328088
• LogD (pH = 7.4): 0.30771154
• Log P: 2.0830886
• 摩尔折射率: 104.1493 cm^3
• 极化性: 40.821606 Å^3
• 极化表面积: 96.85 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: 2
• Log P: 2.0
• LOG S: -1.47
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4