6-propyl-2-(3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 436655
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1cc(CN2CCC(Cn3nccc3)CC2)ccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C23H29N5O/c1-2-5-21-15-22(29)26-23(25-21)20-7-3-6-19(14-20)16-27-12-8-18(9-13-27)17-28-11-4-10-24-28/h3-4,6-7,10-11,14-15,18H,2,5,8-9,12-13,16-17H2,1H3,(H,25,26,29)
• InChIKey: FMCLMTNVHTWQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-propyl-2-(3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-propyl-2-(3-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-propyl-2-(3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.23179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12084414
• LogD (pH = 7.4): 1.8154271
• Log P: 2.7510762
• 摩尔折射率: 128.7494 cm^3
• 极化性: 44.180386 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.57
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7