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

• ChemBase编号: 830284
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nc2c(C(Nc3c4c(ncc3)cccc4)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC1(C)CC(Nc2ccnc3c2cccc3)c2c(C1)nc(nc2)N1CCOCC1
• InChI: InChI=1S/C23H27N5O/c1-23(2)13-20(26-19-7-8-24-18-6-4-3-5-16(18)19)17-15-25-22(27-21(17)14-23)28-9-11-29-12-10-28/h3-8,15,20H,9-14H2,1-2H3,(H,24,26)
• InChIKey: FFVWZOQLJNHHFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0986443
• LogD (pH = 7.4): 2.734987
• Log P: 3.422746
• 摩尔折射率: 115.6808 cm^3
• 极化性: 44.59902 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: 4.5
• LOG S: -5.88
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3