N4-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 604715
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(NC(c2n(ccn2)C)C2CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CN(c1nc(NC(c2nccn2C)C2CC2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H26N6/c1-23(2)18-20-14-7-5-4-6-13(14)16(22-18)21-15(12-8-9-12)17-19-10-11-24(17)3/h10-12,15H,4-9H2,1-3H3,(H,20,21,22)
• InChIKey: WYYFXTGXUPMFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[cyclopropyl(1-methylimidazol-2-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.746826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1022824
• LogD (pH = 7.4): 2.8842397
• Log P: 3.1253502
• 摩尔折射率: 98.141 cm^3
• 极化性: 35.783382 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.16
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5