(3-{2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 499781
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(N2CCC(c3n(ccn3)CCCN(C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C19H30N6/c1-15-14-16(2)22-19(21-15)25-11-6-17(7-12-25)18-20-8-13-24(18)10-5-9-23(3)4/h8,13-14,17H,5-7,9-12H2,1-4H3
• InChIKey: VYGBHIJAAHIYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8124955
• LogD (pH = 7.4): -0.7041456
• Log P: 1.6758829
• 摩尔折射率: 103.2528 cm^3
• 极化性: 38.667843 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.5
• LOG S: -2.82
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6