N2,N2-dimethyl-N4-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 399120
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(nc2c(c1NCCCc1c(ncs1)C)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2scnc2C)c2c(n1)CNCC2)C
• InChI: InChI=1S/C16H24N6S/c1-11-14(23-10-19-11)5-4-7-18-15-12-6-8-17-9-13(12)20-16(21-15)22(2)3/h10,17H,4-9H2,1-3H3,(H,18,20,21)
• InChIKey: FONFJPFBXSNSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37059262
• LogD (pH = 7.4): 1.3561426
• Log P: 1.9638156
• 摩尔折射率: 97.3462 cm^3
• 极化性: 35.320267 Å^3
• 极化表面积: 65.97 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: 2.38
• LOG S: -2.65
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6