4-{4-[(4-hydroxybutyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 619081
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(nc2c(c1NCCCCO)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: OCCCCNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H23N5O2/c19-16(25)12-3-5-13(6-4-12)17-22-15-11-20-9-7-14(15)18(23-17)21-8-1-2-10-24/h3-6,20,24H,1-2,7-11H2,(H2,19,25)(H,21,22,23)
• InChIKey: FWAUIQRRYPBCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-hydroxybutyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{4-[(4-hydroxybutyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{4-[(4-hydroxybutyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.993406
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6240201
• LogD (pH = 7.4): 0.13137081
• Log P: 0.9303998
• 摩尔折射率: 109.5568 cm^3
• 极化性: 37.00852 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 7