3,5-dimethyl-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 752026
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(c2cc(N3CCCC3)ncn2)CC1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-15-12-22-19(16(2)21(15)27)13-25-9-5-17(6-10-25)18-11-20(24-14-23-18)26-7-3-4-8-26/h11-12,14,17H,3-10,13H2,1-2H3,(H,22,27)
• InChIKey: RGSWAECPWUHXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-4(1H)-pyridinone

理论计算性质

JChem

• LogD (pH = 7.4): 2.0917141
• Log P: 2.5146227
• 摩尔折射率: 110.7553 cm^3
• 极化性: 40.967052 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.837925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3838512

Provided by Chembridge

• Log P: 1.4
• LOG S: -2.07
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1