2-amino-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 856908
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc(nc2c1CCCC2)N)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H25N7O/c20-19-24-15-6-2-1-5-14(15)17(25-19)18(27)21-8-7-13-11-16(23-12-22-13)26-9-3-4-10-26/h11-12H,1-10H2,(H,21,27)(H2,20,24,25)
• InChIKey: OQULMFOHKQZNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: 2-amino-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-amino-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.455082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8483522
• LogD (pH = 7.4): 1.9127911
• Log P: 1.9136786
• 摩尔折射率: 105.7674 cm^3
• 极化性: 38.290344 Å^3
• 极化表面积: 109.92 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: 1.7
• LOG S: -3.33
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5