2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 376157
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(C(=O)NCc2nc3c(c(n2)C)CCCC3)Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H26N4O/c1-14-17-9-5-6-10-18(17)24-20(23-14)12-22-21(26)19-11-15-7-3-4-8-16(15)13-25(19)2/h3-4,7-8,19H,5-6,9-13H2,1-2H3,(H,22,26)
• InChIKey: LYFUVHHEUXJPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.945857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6068486
• LogD (pH = 7.4): 2.764001
• Log P: 2.8454173
• 摩尔折射率: 102.8966 cm^3
• 极化性: 39.42793 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3