2-amino-4-(5-chloro-3-methoxy-2-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 433520
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(c(cc(c1)Cl)OC)OCCC
• Canonical SMILES: CCCOc1c(OC)cc(cc1c1c(C#N)c(N)nc2c1CNCC2)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-3-6-26-18-12(7-11(20)8-16(18)25-2)17-13(9-21)19(22)24-15-4-5-23-10-14(15)17/h7-8,23H,3-6,10H2,1-2H3,(H2,22,24)
• InChIKey: KOULWDVOQXAVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-chloro-3-methoxy-2-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-chloro-3-methoxy-2-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-chloro-3-methoxy-2-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.425861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27959546
• LogD (pH = 7.4): 1.072403
• Log P: 2.8205197
• 摩尔折射率: 102.7564 cm^3
• 极化性: 40.17764 Å^3
• 极化表面积: 93.19 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: 3.31
• LOG S: -4.0
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5