1-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 588399
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H31N5O3/c1-14-8-15(2)24(19(27)20-14)12-18(26)23-10-16(17(11-23)13-25)9-22-6-4-21(3)5-7-22/h8,16-17,25H,4-7,9-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: FVKIUGDBLBZSDW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.353954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.838057
• LogD (pH = 7.4): -3.0892265
• Log P: -1.9448243
• 摩尔折射率: 105.8922 cm^3
• 极化性: 40.137638 Å^3
• 极化表面积: 79.69 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: 1
• Log P: -2.31
• LOG S: -1.29
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5