4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)thiomorpholine

• ChemBase编号: 752535
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(C(=O)N2CCSCC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCSCC1
• InChI: InChI=1S/C13H17N3OS/c1-9-11(8-14-12(15-9)10-2-3-10)13(17)16-4-6-18-7-5-16/h8,10H,2-7H2,1H3
• InChIKey: NLZYVTUBECYYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)thiomorpholine
• IUPAC传统名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)thiomorpholine
• 别名: 4-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0309528
• LogD (pH = 7.4): 1.0310463
• Log P: 1.0310475
• 摩尔折射率: 73.5693 cm^3
• 极化性: 27.571455 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.32
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2