1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 337554
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1ncsc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCc1cscn1
• InChI: InChI=1S/C19H28N6S/c1-15-12-18(23-19(22-15)25-8-2-3-9-25)24-10-5-16(6-11-24)20-7-4-17-13-26-14-21-17/h12-14,16,20H,2-11H2,1H3
• InChIKey: UZKQXOBLQIOZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.507825
• LogD (pH = 7.4): -0.25855488
• Log P: 2.4217432
• 摩尔折射率: 108.1261 cm^3
• 极化性: 40.193382 Å^3

Provided by Chembridge

• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.97