N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 454708
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N5O2/c1-16-22-7-8-25(16)15-20(4-5-20)14-23-19(26)18(17-3-2-6-21-13-17)24-9-11-27-12-10-24/h2-3,6-8,13,18H,4-5,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: HXRLRTLCNKKGNH-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-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.085803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9213933
• LogD (pH = 7.4): -0.06159769
• Log P: 0.18304338
• 摩尔折射率: 102.2708 cm^3
• 极化性: 39.830402 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.52
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7