6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 356317
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(N2CC(c3n(ccn3)CC3CCC3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H25N7/c18-14-9-15(22-17(19)21-14)23-7-2-5-13(11-23)16-20-6-8-24(16)10-12-3-1-4-12/h6,8-9,12-13H,1-5,7,10-11H2,(H4,18,19,21,22)
• InChIKey: FMINVZZLLPTVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.081505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15158257
• LogD (pH = 7.4): 1.9549522
• Log P: 2.2466547
• 摩尔折射率: 97.6021 cm^3
• 极化性: 35.165817 Å^3
• 极化表面积: 98.88 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: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.73
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4