1-(2-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 572483
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(N(Cc2c(ccs2)C)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1sccc1C)C
• InChI: InChI=1S/C15H20N4OS/c1-11-5-8-21-13(11)10-18(2)15-16-6-3-14(17-15)19-7-4-12(20)9-19/h3,5-6,8,12,20H,4,7,9-10H2,1-2H3
• InChIKey: RXQVVLMFHBZWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{methyl[(3-methyl-2-thienyl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8073856
• LogD (pH = 7.4): 2.8378232
• Log P: 2.9479425
• 摩尔折射率: 87.2416 cm^3
• 极化性: 31.774052 Å^3
• 极化表面积: 52.49 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: 2.54
• LOG S: -3.59
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4