N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 733706
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCCC12N(CCC1)CCC2
• Canonical SMILES: Cc1nc(NCCC23CCCN3CCC2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H31N5/c1-15-22-17(16-5-2-9-20-14-16)13-18(23-15)21-10-8-19-6-3-11-24(19)12-4-7-19/h13,16,20H,2-12,14H2,1H3,(H,21,22,23)
• InChIKey: XQTSDUAVWWOZSY-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-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-3-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): -5.255271
• LogD (pH = 7.4): -3.3572695
• Log P: 1.7905445
• 摩尔折射率: 100.2494 cm^3
• 极化性: 38.012245 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: 2.45
• LOG S: -2.69
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5