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

• ChemBase编号: 634515
• 分子式: C16H18N8S
• 平均质量: 354.43272
• 单一同位素质量: 354.13751362
• SMILES: n1c(c2c(nc1N)CNCC2)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: Nc1nc(NCCc2csc(n2)c2cnccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C16H18N8S/c17-16-23-12-7-18-3-2-11(12)14(24-16)21-4-1-10-9-25-15(22-10)13-8-19-5-6-20-13/h5-6,8-9,18H,1-4,7H2,(H3,17,21,23,24)
• InChIKey: VVSQYIFJMFMXOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.344374
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.0222023
• LogD (pH = 7.4): -0.293913
• Log P: 0.32356665
• 摩尔折射率: 108.3254 cm^3
• 极化性: 36.55057 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.25
• LOG S: -1.02
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 5