4-(cyclopropylmethyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 517875
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(CN(C(=O)c2cnc(nc2)SC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H26N4O2S/c1-12(2)15-11-21(7-6-16(23)22(15)10-13-4-5-13)17(24)14-8-19-18(25-3)20-9-14/h8-9,12-13,15H,4-7,10-11H2,1-3H3
• InChIKey: SYRYEOMVETYJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9232557
• LogD (pH = 7.4): 1.9232591
• Log P: 1.9232591
• 摩尔折射率: 100.086 cm^3
• 极化性: 38.166233 Å^3
• 极化表面积: 66.4 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: 1.33
• LOG S: -2.98
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5