N-methyl-N-[1-({4-[6-oxo-4-(pyridin-3-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 847309
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(N(C(=O)C)C)CC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1cccnc1)c1ccc(cc1)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C23H25N5O2/c1-16(29)27(2)20-9-11-28(15-20)14-17-5-7-18(8-6-17)23-25-21(12-22(30)26-23)19-4-3-10-24-13-19/h3-8,10,12-13,20H,9,11,14-15H2,1-2H3,(H,25,26,30)
• InChIKey: VQGJKZJBDDDBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-({4-[6-oxo-4-(pyridin-3-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[1-({4-[4-oxo-6-(pyridin-3-yl)-3H-pyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-methyl-N-{1-[4-(6-oxo-4-pyridin-3-yl-1,6-dihydropyrimidin-2-yl)benzyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.107794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1234396
• LogD (pH = 7.4): -0.35596702
• Log P: 0.25378117
• 摩尔折射率: 116.946 cm^3
• 极化性: 44.140423 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.06
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5