1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(thiolan-3-yl)piperidin-4-amine

• ChemBase编号: 329602
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: n1c(N2CCC(NC3CCSC3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C20H26N4S/c1-15-13-19(23-20(21-15)16-5-3-2-4-6-16)24-10-7-17(8-11-24)22-18-9-12-25-14-18/h2-6,13,17-18,22H,7-12,14H2,1H3
• InChIKey: PRFPPMKLVAASRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(thiolan-3-yl)piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(thiolan-3-yl)piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(tetrahydro-3-thienyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4566152
• LogD (pH = 7.4): 1.0262753
• Log P: 3.6450357
• 摩尔折射率: 117.3651 cm^3
• 极化性: 41.44444 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.2
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4