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

• ChemBase编号: 507768
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: n1c(c2c(nc1N)CNCC2)NCCc1nc(c(s1)C)C
• Canonical SMILES: Nc1nc(NCCc2sc(c(n2)C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C14H20N6S/c1-8-9(2)21-12(18-8)4-6-17-13-10-3-5-16-7-11(10)19-14(15)20-13/h16H,3-7H2,1-2H3,(H3,15,17,19,20)
• InChIKey: NAOJYMPEUWOPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.344336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2358742
• LogD (pH = 7.4): 0.49965358
• Log P: 1.1172165
• 摩尔折射率: 87.4066 cm^3
• 极化性: 31.569426 Å^3
• 极化表面积: 88.75 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: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -1.82
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4