2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 440836
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(nc(ccn1)N)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccc(n1)N)C
• InChI: InChI=1S/C17H27N7/c1-22(2)9-4-11-23-12-8-19-16(23)14-5-3-10-24(13-14)17-20-7-6-15(18)21-17/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H2,18,20,21)
• InChIKey: KVUQJCMXOQBJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.270411
• LogD (pH = 7.4): -1.2041881
• Log P: 1.3345816
• 摩尔折射率: 98.9297 cm^3
• 极化性: 36.277428 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.06
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6