4-(cyclopropylmethyl)-1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 611511
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(CN(C(=O)Cn2c(=O)nccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-13(2)15-11-20(9-6-16(23)22(15)10-14-4-5-14)17(24)12-21-8-3-7-19-18(21)25/h3,7-8,13-15H,4-6,9-12H2,1-2H3
• InChIKey: XRHFWQCDSWGIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.21715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03581015
• LogD (pH = 7.4): -0.035809427
• Log P: -0.035809416
• 摩尔折射率: 93.4627 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5