N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 782433
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C1(C(=O)NC2c3c(nc(nc3)N(C)C)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C18H24N6O/c1-23(2)17-19-11-13-14(5-3-6-15(13)22-17)21-16(25)18(7-8-18)12-24-10-4-9-20-24/h4,9-11,14H,3,5-8,12H2,1-2H3,(H,21,25)
• InChIKey: APTIVLOYVVXGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.800064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6113062
• LogD (pH = 7.4): 1.6185186
• Log P: 1.6186116
• 摩尔折射率: 107.1471 cm^3
• 极化性: 36.022415 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5