N4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 459075
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1nc(nc2c1CCNC2)N(C)C)C
• InChI: InChI=1S/C19H28N6O/c1-12-9-21-16(13(2)17(12)26-6)11-25(5)18-14-7-8-20-10-15(14)22-19(23-18)24(3)4/h9,20H,7-8,10-11H2,1-6H3
• InChIKey: IOLPLAADGJRWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-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): -0.5990887
• LogD (pH = 7.4): 2.0179064
• Log P: 2.67622
• 摩尔折射率: 106.3535 cm^3
• 极化性: 39.161472 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.15
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5