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

• ChemBase编号: 526388
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: Nc1nc(NCc2scc(n2)C(C)(C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C15H22N6S/c1-15(2,3)11-8-22-12(20-11)7-18-13-9-4-5-17-6-10(9)19-14(16)21-13/h8,17H,4-7H2,1-3H3,(H3,16,18,19,21)
• InChIKey: DXWNRKJJDYXLAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.1336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.30896044
• LogD (pH = 7.4): 1.4186796
• Log P: 2.0338793
• 摩尔折射率: 91.3533 cm^3
• 极化性: 33.56283 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: 2.12
• LOG S: -2.33
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4