7,7-dimethyl-N-(4-methylquinolin-2-yl)-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 689252
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nc2c(C(Nc3nc4c(c(c3)C)cccc4)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1cc(NC2CC(C)(C)Cc3c2cnc(n3)N2CCOCC2)nc2c1cccc2
• InChI: InChI=1S/C24H29N5O/c1-16-12-22(26-19-7-5-4-6-17(16)19)27-20-13-24(2,3)14-21-18(20)15-25-23(28-21)29-8-10-30-11-9-29/h4-7,12,15,20H,8-11,13-14H2,1-3H3,(H,26,27)
• InChIKey: CBZLFWBXCAZANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-(4-methylquinolin-2-yl)-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-(4-methylquinolin-2-yl)-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-(4-methylquinolin-2-yl)-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• Acid pKa: 19.472853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.370442
• LogD (pH = 7.4): 4.4489803
• Log P: 4.530625
• 摩尔折射率: 121.0355 cm^3
• 极化性: 46.36428 Å^3
• 极化表面积: 63.17 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: 4.12
• LOG S: -5.66
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3