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

• ChemBase编号: 505775
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: N1(C(CN(c2nc(ncc2)SC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H26N4OS/c1-12(2)14-11-20(15-6-8-18-17(19-15)23-3)9-7-16(22)21(14)10-13-4-5-13/h6,8,12-14H,4-5,7,9-11H2,1-3H3
• InChIKey: UTOCJKMXRJETPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(methylthio)-4-pyrimidinyl]-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): 3.0251706
• LogD (pH = 7.4): 3.3221006
• Log P: 3.327768
• 摩尔折射率: 95.9563 cm^3
• 极化性: 36.44419 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5