2-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 439255
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1c(C(=O)N)cccn1)(C)C
• Canonical SMILES: NC(=O)c1cccnc1NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H27N5O/c1-19(2,3)18-23-11-13-14(9-20(4,5)10-15(13)25-18)24-17-12(16(21)26)7-6-8-22-17/h6-8,11,14H,9-10H2,1-5H3,(H2,21,26)(H,22,24)
• InChIKey: AUWRMQADUFSGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: 2-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]pyridine-3-carboxamide
• 别名: 2-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.773057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7771316
• LogD (pH = 7.4): 3.9618661
• Log P: 3.9648447
• 摩尔折射率: 103.8722 cm^3
• 极化性: 38.736355 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.01
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4