4-cyclobutyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 473679
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCC12N(CCC1)CCC2
• Canonical SMILES: Cc1nc(NCCC23CCCN3CCC2)nc(c1)C1CCC1
• InChI: InChI=1S/C18H28N4/c1-14-13-16(15-5-2-6-15)21-17(20-14)19-10-9-18-7-3-11-22(18)12-4-8-18/h13,15H,2-12H2,1H3,(H,19,20,21)
• InChIKey: JVNYTRUKVCBZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.104605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97046125
• LogD (pH = 7.4): -0.1743126
• Log P: 2.5621397
• 摩尔折射率: 91.5716 cm^3
• 极化性: 34.64652 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5