N-(2-phenoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 440307
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(nc2c(c1NCCOc1ccccc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cc1)OCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c1-2-6-16(7-3-1)26-12-11-23-20-17-8-10-22-14-18(17)24-19(25-20)15-5-4-9-21-13-15/h1-7,9,13,22H,8,10-12,14H2,(H,23,24,25)
• InChIKey: JBXHVASIKUSCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-phenoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-phenoxyethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.164608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10424046
• LogD (pH = 7.4): 1.8677179
• Log P: 2.6609492
• 摩尔折射率: 113.0714 cm^3
• 极化性: 39.259552 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 1.53
• LOG S: -2.03
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6