N-[3-(3-ethylphenoxy)propyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 529848
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(ncn1)CNCC2)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C19H26N4O/c1-3-15-6-4-7-16(12-15)24-11-5-10-23(2)19-17-8-9-20-13-18(17)21-14-22-19/h4,6-7,12,14,20H,3,5,8-11,13H2,1-2H3
• InChIKey: LCRLFBABYFCGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.810559
• LogD (pH = 7.4): 2.5261805
• Log P: 3.0939455
• 摩尔折射率: 98.5596 cm^3
• 极化性: 37.161903 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.03
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7