N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 469921
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)nc(cc(n1)C)NC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C19H25N5O2/c1-12-9-18(20-3)23-19(21-12)24-10-16(17(11-24)22-13(2)25)14-5-7-15(26-4)8-6-14/h5-9,16-17H,10-11H2,1-4H3,(H,22,25)(H,20,21,23)/t16-,17+/m0/s1
• InChIKey: HVEDCSIYKCTOFT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.26207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31487107
• LogD (pH = 7.4): 0.9460036
• Log P: 1.460692
• 摩尔折射率: 103.1305 cm^3
• 极化性: 38.065968 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.7
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5