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

• ChemBase编号: 621882
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCC12N(CCC2)CCC1
• Canonical SMILES: Cc1nc(NCC23CCCN3CCC2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C18H29N5/c1-14-21-16(15-5-2-8-19-12-15)11-17(22-14)20-13-18-6-3-9-23(18)10-4-7-18/h11,15,19H,2-10,12-13H2,1H3,(H,20,21,22)
• InChIKey: RVDZAPPSZNAGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(hexahydropyrrolizin-7a-ylmethyl)-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-3-yl-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.887556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1732845
• LogD (pH = 7.4): -2.7992764
• Log P: 1.717489
• 摩尔折射率: 95.384 cm^3
• 极化性: 36.16884 Å^3
• 极化表面积: 53.08 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: 2.03
• LOG S: -2.23
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4