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

• ChemBase编号: 448648
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(OC2CCCC2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OC1CCCC1)CNCC2
• InChI: InChI=1S/C20H22N4O/c21-11-16-19(17-12-23-9-8-18(17)24-20(16)22)13-4-3-7-15(10-13)25-14-5-1-2-6-14/h3-4,7,10,14,23H,1-2,5-6,8-9,12H2,(H2,22,24)
• InChIKey: ZHNCDRHHQIIIIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.51417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2565748
• LogD (pH = 7.4): 1.0809005
• Log P: 2.8495178
• 摩尔折射率: 98.629 cm^3
• 极化性: 38.77198 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.7
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 3