3-[3-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 316347
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(cc(c2c1cccc2)CNCc1nc2c(c(n1)C)CCCC2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H27N5O/c1-15-17-6-2-4-8-19(17)26-22(25-15)13-24-12-16-14-27(11-10-21(23)28)20-9-5-3-7-18(16)20/h3,5,7,9,14,24H,2,4,6,8,10-13H2,1H3,(H2,23,28)
• InChIKey: SOWDAMKNSWTYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.449057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98970747
• LogD (pH = 7.4): 2.3819637
• Log P: 2.5408416
• 摩尔折射率: 110.3329 cm^3
• 极化性: 43.533577 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7