N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 817835
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nc(nc2c1CCNC2)C)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C17H21ClN4O/c1-12-21-16-10-19-7-6-15(16)17(22-12)20-8-9-23-11-13-2-4-14(18)5-3-13/h2-5,19H,6-11H2,1H3,(H,20,21,22)
• InChIKey: GVDILYSEXCYNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.549835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2829702
• LogD (pH = 7.4): 2.0203996
• Log P: 2.6236966
• 摩尔折射率: 94.3503 cm^3
• 极化性: 35.353996 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.58
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6