N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 424688
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc2c(C(NC(=O)c3cnc(nc3)c3ncccc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C20H21N7O/c1-27(2)20-24-12-14-15(7-5-8-16(14)26-20)25-19(28)13-10-22-18(23-11-13)17-6-3-4-9-21-17/h3-4,6,9-12,15H,5,7-8H2,1-2H3,(H,25,28)
• InChIKey: JVRDPBGRWAIPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024017
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0019026
• LogD (pH = 7.4): 2.00898
• Log P: 2.009072
• 摩尔折射率: 116.9891 cm^3
• 极化性: 39.95231 Å^3
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 4