2-(butylsulfanyl)-6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine

• ChemBase编号: 675433
• 分子式: C18H32N6S
• 平均质量: 364.55188
• 单一同位素质量: 364.24091605
• SMILES: n1c(N2CCC3(N(CCN(C3)C)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C18H32N6S/c1-4-5-12-25-17-20-15(19)13-16(21-17)24-8-6-18(7-9-24)14-22(2)10-11-23(18)3/h13H,4-12,14H2,1-3H3,(H2,19,20,21)
• InChIKey: CSDAOXZINYNTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine
• 别名: 2-(butylthio)-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3922153
• LogD (pH = 7.4): 0.540549
• Log P: 2.842587
• 摩尔折射率: 110.4968 cm^3
• 极化性: 41.2646 Å^3
• 极化表面积: 61.52 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: 1
• Log P: 2.93
• LOG S: -3.35
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5