6-[3-(dimethylamino)pyrrolidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 646856
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(CC2)N(C)C)cc1)C(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-22-10-13-26(20)11-5-9-23-21(28)17-6-7-19(24-14-17)27-12-8-18(15-27)25(3)4/h6-7,10,13-14,16,18H,5,8-9,11-12,15H2,1-4H3,(H,23,28)
• InChIKey: HCVVQPOLGCZHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[3-(dimethylamino)-1-pyrrolidinyl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.612347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3834546
• LogD (pH = 7.4): -0.0049437317
• Log P: 1.832711
• 摩尔折射率: 113.652 cm^3
• 极化性: 42.628296 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.07
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6