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

• ChemBase编号: 423009
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(OCc2ncccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OCc1ccccn1)CNCC2
• InChI: InChI=1S/C21H19N5O/c22-11-17-20(18-12-24-9-7-19(18)26-21(17)23)14-4-3-6-16(10-14)27-13-15-5-1-2-8-25-15/h1-6,8,10,24H,7,9,12-13H2,(H2,23,26)
• InChIKey: LUKIEEIQTBLSDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.51416
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0308757
• LogD (pH = 7.4): 0.31438032
• Log P: 2.0830886
• 摩尔折射率: 104.1493 cm^3
• 极化性: 40.824604 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: 1.95
• LOG S: -1.43
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4