N2-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-N4-ethylpyrimidine-2,4-diamine

• ChemBase编号: 762742
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nc2c(C(Nc3nc(ccn3)NCC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CCNc1ccnc(n1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H29N7O/c1-4-21-17-5-6-22-18(26-17)24-15-11-20(2,3)12-16-14(15)13-23-19(25-16)27-7-9-28-10-8-27/h5-6,13,15H,4,7-12H2,1-3H3,(H2,21,22,24,26)
• InChIKey: SJGIJCANEQKUFV-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]-N4-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-N~4~-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.171442
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1751478
• LogD (pH = 7.4): 2.2557678
• Log P: 2.4444106
• 摩尔折射率: 113.6257 cm^3
• 极化性: 41.02254 Å^3
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 5