N4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 500535
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1c(c(cnc1N)C)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Nc1ncc(c(n1)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C15H25N5/c1-11-9-18-15(16)19-14(11)17-10-12-5-4-8-20-7-3-2-6-13(12)20/h9,12-13H,2-8,10H2,1H3,(H3,16,17,18,19)/t12-,13+/m0/s1
• InChIKey: JNJGHUSXWLYGHU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methylpyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.647919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7008054
• LogD (pH = 7.4): -0.36900342
• Log P: 1.9193494
• 摩尔折射率: 84.8997 cm^3
• 极化性: 31.062078 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.19
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3