N2-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyrimidine-2,4-diamine

• ChemBase编号: 703800
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc2c(C(Nc3nc(ccn3)N)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H25N7O/c1-18(2)9-13(22-16-20-4-3-15(19)24-16)12-11-21-17(23-14(12)10-18)25-5-7-26-8-6-25/h3-4,11,13H,5-10H2,1-2H3,(H3,19,20,22,24)
• InChIKey: MMPWOCITXXYLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]pyrimidine-2,4-diamine
• 别名: N~2~-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.187773
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.47722948
• LogD (pH = 7.4): 1.5547166
• Log P: 1.7858984
• 摩尔折射率: 103.3837 cm^3
• 极化性: 37.34931 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: 1.07
• LOG S: -2.71
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3