2-amino-4-(4-methoxyphenyl)-6-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 574718
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12c(c(c(nc1CCN(C2)Cc1cnccc1)N)C#N)c1ccc(cc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OC)CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-28-17-6-4-16(5-7-17)21-18(11-23)22(24)26-20-8-10-27(14-19(20)21)13-15-3-2-9-25-12-15/h2-7,9,12H,8,10,13-14H2,1H3,(H2,24,26)
• InChIKey: SRCICMRCNMADOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-methoxyphenyl)-6-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-methoxyphenyl)-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(4-methoxyphenyl)-6-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.532843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43318954
• LogD (pH = 7.4): 2.0563624
• Log P: 2.3846645
• 摩尔折射率: 109.9662 cm^3
• 极化性: 42.66801 Å^3
• 极化表面积: 88.06 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: 1
• Log P: 2.43
• LOG S: -1.94
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4