N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 793430
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCCC12N(CCC1)CCC2
• Canonical SMILES: Cc1nc(NCCC23CCCN3CCC2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C19H31N5/c1-15-22-17(16-4-9-20-10-5-16)14-18(23-15)21-11-8-19-6-2-12-24(19)13-3-7-19/h14,16,20H,2-13H2,1H3,(H,21,22,23)
• InChIKey: LDOYXDKSWZJESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4104505
• LogD (pH = 7.4): -3.7327526
• Log P: 1.6446048
• 摩尔折射率: 100.4034 cm^3
• 极化性: 38.012623 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.29
• LOG S: -2.55
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5