2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 437145
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(Cn2ncnc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C19H19N7O/c1-27-17-3-2-12(6-13(17)9-26-11-23-10-24-26)18-14(7-20)19(21)25-16-4-5-22-8-15(16)18/h2-3,6,10-11,22H,4-5,8-9H2,1H3,(H2,21,25)
• InChIKey: RLJSCAKJTPYNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.532084
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1475117
• LogD (pH = 7.4): -0.8142879
• Log P: 0.9606295
• 摩尔折射率: 114.9059 cm^3
• 极化性: 39.38559 Å^3
• 极化表面积: 114.67 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.72
• 极化表面积: 114.67 Å^2
• 可自由旋转的化学键: 4