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

• ChemBase编号: 581714
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)NC(c1sccc1)CCC
• Canonical SMILES: CCCC(c1cccs1)Nc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H25N5S/c1-4-6-13(15-7-5-10-23-15)19-16-12-8-9-18-11-14(12)20-17(21-16)22(2)3/h5,7,10,13,18H,4,6,8-9,11H2,1-3H3,(H,19,20,21)
• InChIKey: DNKKHQDQUMYFPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.831942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.274923
• LogD (pH = 7.4): 2.9992812
• Log P: 3.6045308
• 摩尔折射率: 98.6859 cm^3
• 极化性: 36.346626 Å^3
• 极化表面积: 53.08 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: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.81
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6