dimethyl(3-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 521702
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2cnc(nc2)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C19H28N6O/c1-15-21-13-17(14-22-15)19(26)25-10-5-16(6-11-25)18-20-7-12-24(18)9-4-8-23(2)3/h7,12-14,16H,4-6,8-11H2,1-3H3
• InChIKey: OFDMHOMRMWLTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.859466
• LogD (pH = 7.4): -1.8956087
• Log P: 0.3832012
• 摩尔折射率: 103.1914 cm^3
• 极化性: 38.685734 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6