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

• ChemBase编号: 834518
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(Cn2nccc2)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1Cn1cccn1)CNCC2
• InChI: InChI=1S/C19H18N6/c20-10-15-18(16-11-22-8-6-17(16)24-19(15)21)14-5-2-1-4-13(14)12-25-9-3-7-23-25/h1-5,7,9,22H,6,8,11-12H2,(H2,21,24)
• InChIKey: VRKNMYGCPGCNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.509815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3013176
• LogD (pH = 7.4): 0.036476318
• Log P: 1.8048204
• 摩尔折射率: 109.2686 cm^3
• 极化性: 37.774307 Å^3
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.22
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 3