2-tert-butyl-7,7-dimethyl-N-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 351069
• 分子式: C22H29N7
• 平均质量: 391.51256
• 单一同位素质量: 391.24844396
• SMILES: c1(c2nnc(NC3c4c(nc(nc4)C(C)(C)C)CC(C3)(C)C)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N7/c1-21(2,3)20-24-13-14-16(11-22(4,5)12-17(14)26-20)25-18-8-7-15(27-28-18)19-23-9-10-29(19)6/h7-10,13,16H,11-12H2,1-6H3,(H,25,28)
• InChIKey: YOHHVAXSQYSWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-7,7-dimethyl-N-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-7,7-dimethyl-N-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• LogD (pH = 5.5): 3.9171295
• LogD (pH = 7.4): 3.9196367
• Log P: 3.919669
• 摩尔折射率: 127.2382 cm^3
• 极化性: 43.865845 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.226486
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 3.07
• LOG S: -4.68
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1