N4-methyl-6-(morpholin-4-yl)-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 325048
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(cc(nc1N)N(Cc1n[nH]c2c1CCCC2)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H25N7O/c1-23(11-14-12-4-2-3-5-13(12)21-22-14)15-10-16(20-17(18)19-15)24-6-8-25-9-7-24/h10H,2-9,11H2,1H3,(H,21,22)(H2,18,19,20)
• InChIKey: UYSPXZKIWFSDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(morpholin-4-yl)-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-(morpholin-4-yl)-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-morpholin-4-yl-N~4~-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.410465
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1745663
• LogD (pH = 7.4): 2.3165262
• Log P: 2.4125748
• 摩尔折射率: 101.2189 cm^3
• 极化性: 35.871166 Å^3
• 极化表面积: 96.19 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: 2
• Log P: 2.12
• LOG S: -3.52
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 4