5-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 836480
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H24N6O2/c1-13-22-16(9-17(23-13)24-6-2-3-7-24)14-5-4-8-25(11-14)19(27)15-10-20-12-21-18(15)26/h9-10,12,14H,2-8,11H2,1H3,(H,20,21,26)
• InChIKey: GAPSFHDIEQIKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 5-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90928257
• LogD (pH = 7.4): 1.294915
• Log P: 1.3100839
• 摩尔折射率: 102.3546 cm^3
• 极化性: 37.975574 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.36
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3