N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 521527
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: n1c(N2CCC(CC2)NCCc2nnc(s2)C)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C18H28N6S/c1-12(2)18-20-13(3)11-16(21-18)24-9-6-15(7-10-24)19-8-5-17-23-22-14(4)25-17/h11-12,15,19H,5-10H2,1-4H3
• InChIKey: DICSUCRMNVTTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.215005
• LogD (pH = 7.4): 0.09762037
• Log P: 2.2160769
• 摩尔折射率: 104.449 cm^3
• 极化性: 38.767548 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.19
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6