3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase编号: 530596
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(N2CC3(C(C(C2)(CN(C3)C)C)O)C)ncc(c1N(C)C)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2O)C)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C17H29N5O/c1-12-7-18-15(19-13(12)20(4)5)22-10-16(2)8-21(6)9-17(3,11-22)14(16)23/h7,14,23H,8-11H2,1-6H3
• InChIKey: DIBPQEFVJDEYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC传统名: 3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• 别名: 3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

理论计算性质

JChem

• Acid pKa: 14.168417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5460778
• LogD (pH = 7.4): 1.0713071
• Log P: 1.9796792
• 摩尔折射率: 95.138 cm^3
• 极化性: 35.366367 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.1
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2