N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 556122
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2c(C(NC(=O)CCc3ccncc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCc1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-23(2)18-20-12-14-15(4-3-5-16(14)22-18)21-17(24)7-6-13-8-10-19-11-9-13/h8-12,15H,3-7H2,1-2H3,(H,21,24)
• InChIKey: FVIVRLTZJGUKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(4-pyridinyl)propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.97
• LOG S: -4.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.5813875
• LogD (pH = 7.4): 1.7032932
• Log P: 1.7051253
• 摩尔折射率: 93.9381 cm^3
• 极化性: 35.344887 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.967996
• 质子受体: 5
• 质子供体: 1