N4-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyrimidine-4,6-diamine

• ChemBase编号: 740423
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc2c(C(Nc3ncnc(c3)N)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H25N7O/c1-18(2)8-13(23-16-7-15(19)21-11-22-16)12-10-20-17(24-14(12)9-18)25-3-5-26-6-4-25/h7,10-11,13H,3-6,8-9H2,1-2H3,(H3,19,21,22,23)
• InChIKey: HRXWNXRGZITCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]pyrimidine-4,6-diamine
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 17.980719
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.11029932
• LogD (pH = 7.4): 1.4520643
• Log P: 1.7015699
• 摩尔折射率: 103.7512 cm^3
• 极化性: 37.34523 Å^3
• 极化表面积: 102.08 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3