dimethyl({3-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase编号: 593233
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C22H30N6O/c1-17-7-8-20-24-19(16-28(20)14-17)22(29)27-11-4-6-18(15-27)21-23-9-13-26(21)12-5-10-25(2)3/h7-9,13-14,16,18H,4-6,10-12,15H2,1-3H3
• InChIKey: IZLUJJCAGHGGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-(2-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.402888
• LogD (pH = 7.4): -0.58066416
• Log P: 1.6892983
• 摩尔折射率: 116.2963 cm^3
• 极化性: 43.430115 Å^3
• 极化表面积: 58.67 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: 1.0
• LOG S: -2.93
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6