6-(morpholin-4-yl)-N4-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 367197
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(cc(nc1N)NCCc1c2c(n[nH]1)CCCC2)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCc2[nH]nc3c2CCCC3)cc(n1)N1CCOCC1
• InChI: InChI=1S/C17H25N7O/c18-17-20-15(11-16(21-17)24-7-9-25-10-8-24)19-6-5-14-12-3-1-2-4-13(12)22-23-14/h11H,1-10H2,(H,22,23)(H3,18,19,20,21)
• InChIKey: PTUPXKPRNTZQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.114676
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.4099744
• LogD (pH = 7.4): 1.6476185
• Log P: 1.7856202
• 摩尔折射率: 101.7939 cm^3
• 极化性: 35.796097 Å^3
• 极化表面积: 104.98 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: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.52
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5