3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 433793
• 分子式: C18H30N6OS
• 平均质量: 378.5354
• 单一同位素质量: 378.22018061
• SMILES: n1c(N2CCC3(C(=O)NCCCN3C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H30N6OS/c1-3-4-12-26-17-21-14(19)13-15(22-17)24-10-6-18(7-11-24)16(25)20-8-5-9-23(18)2/h13H,3-12H2,1-2H3,(H,20,25)(H2,19,21,22)
• InChIKey: FTWNDQOJNKZFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[6-amino-2-(butylthio)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.646286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7323841
• LogD (pH = 7.4): 1.2420158
• Log P: 2.0829976
• 摩尔折射率: 110.2968 cm^3
• 极化性: 40.954556 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5