2-amino-4-[(benzyloxy)methyl]-6-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 735910
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(nc2c(c1COCc1ccccc1)CN(CC2)Cc1ncccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1COCc1ccccc1)CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C23H23N5O/c24-12-19-21(16-29-15-17-6-2-1-3-7-17)20-14-28(11-9-22(20)27-23(19)25)13-18-8-4-5-10-26-18/h1-8,10H,9,11,13-16H2,(H2,25,27)
• InChIKey: BHLZOFBPYUKXNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.497744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.037488
• LogD (pH = 7.4): 2.4226935
• Log P: 2.5768323
• 摩尔折射率: 114.0243 cm^3
• 极化性: 43.14353 Å^3
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.62
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6