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

• ChemBase编号: 719621
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNc1nc(N)nc2c1CCNC2)C
• InChI: InChI=1S/C16H22N6O/c1-9-6-10(2)20-15(23-3)12(9)7-19-14-11-4-5-18-8-13(11)21-16(17)22-14/h6,18H,4-5,7-8H2,1-3H3,(H3,17,19,21,22)
• InChIKey: LFHGPNDWPJLVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.330805
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1353654
• LogD (pH = 7.4): 0.61862606
• Log P: 1.234919
• 摩尔折射率: 92.7765 cm^3
• 极化性: 33.646683 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.4
• LOG S: -1.68
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4