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

• ChemBase编号: 849313
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1c(N2CCC(c3n(ccn3)CCCN(C)C)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C18H29N7/c1-19-16-5-8-21-18(22-16)25-12-6-15(7-13-25)17-20-9-14-24(17)11-4-10-23(2)3/h5,8-9,14-15H,4,6-7,10-13H2,1-3H3,(H,19,21,22)
• InChIKey: GVFMLJPFIBDTSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1195517
• LogD (pH = 7.4): -1.0575708
• Log P: 1.4803782
• 摩尔折射率: 104.5771 cm^3
• 极化性: 38.117973 Å^3
• 极化表面积: 62.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.8
• 极化表面积: 62.11 Å^2