N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 682152
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCC2N(CCC2)CC)cn1)O
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H21N5O2S/c1-3-21-6-4-5-11(21)7-18-15(22)12-8-17-14(20-16(12)23)13-9-24-10(2)19-13/h8-9,11H,3-7H2,1-2H3,(H,18,22)(H,17,20,23)
• InChIKey: FGLAJFGPHRUZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.643003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35524017
• LogD (pH = 7.4): 1.431246
• Log P: 2.3739736
• 摩尔折射率: 103.6589 cm^3
• 极化性: 35.545525 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5