N4-[2-(3,4-dimethoxyphenyl)ethyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 504154
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(c2nc(nc3c2CCNC3)N(C)C)C)ccc1OC
• InChI: InChI=1S/C20H29N5O2/c1-24(2)20-22-16-13-21-10-8-15(16)19(23-20)25(3)11-9-14-6-7-17(26-4)18(12-14)27-5/h6-7,12,21H,8-11,13H2,1-5H3
• InChIKey: QMHNMVFLGHFUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(3,4-dimethoxyphenyl)ethyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(3,4-dimethoxyphenyl)ethyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[2-(3,4-dimethoxyphenyl)ethyl]-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.58969164
• LogD (pH = 7.4): 2.3135865
• Log P: 2.9165678
• 摩尔折射率: 110.1684 cm^3
• 极化性: 40.81555 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.46
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 7