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

• ChemBase编号: 545810
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-15(27-17-8-5-10-22-13-17)12-24-21-18-9-11-23-14-19(18)25-20(26-21)16-6-3-2-4-7-16/h2-8,10,13,15,23H,9,11-12,14H2,1H3,(H,24,25,26)
• InChIKey: HFEMLRNMPNXNTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.037962
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44683498
• LogD (pH = 7.4): 2.2697282
• Log P: 3.0714438
• 摩尔折射率: 117.4902 cm^3
• 极化性: 41.098724 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: 1.89
• LOG S: -2.44
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6