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

• ChemBase编号: 603992
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12c(ncnc1CNCC2)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)(CCNc1ncnc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-21(2)15-22(10-13-27-21,17-6-4-3-5-7-17)9-12-24-20-18-8-11-23-14-19(18)25-16-26-20/h3-7,16,23H,8-15H2,1-2H3,(H,24,25,26)
• InChIKey: JVVJCYQXZDKOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-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: 2
• LogD (pH = 5.5): 0.42789498
• LogD (pH = 7.4): 2.1443684
• Log P: 2.716085
• 摩尔折射率: 110.8636 cm^3
• 极化性: 41.975613 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.46
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5