2-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 698402
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1ccc(CN(Cc2n[nH]c(c2)C2CC2)C)cc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc(cc1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C23H27N5O/c1-28(14-18-12-21(27-26-18)16-10-11-16)13-15-6-8-17(9-7-15)22-24-20-5-3-2-4-19(20)23(29)25-22/h6-9,12,16H,2-5,10-11,13-14H2,1H3,(H,26,27)(H,24,25,29)
• InChIKey: SGNIJHGFPFJLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-(4-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0213585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6681978
• LogD (pH = 7.4): 2.982427
• Log P: 3.1209352
• 摩尔折射率: 116.1828 cm^3
• 极化性: 43.44693 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.43
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6