N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 536677
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H21N5O/c1-12-18-8-9-21(12)11-16(5-6-16)10-20-15(22)13-4-3-7-19-14(13)17-2/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,17,19)(H,20,22)
• InChIKey: IYBYIKATXXCYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.254858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08902918
• LogD (pH = 7.4): 0.89796
• Log P: 1.1450261
• 摩尔折射率: 86.5872 cm^3
• 极化性: 31.905842 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.9
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6