2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 444885
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCCC2)N)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H24N6O/c1-11-15(13-6-7-21-8-12(13)9-22-11)10-23-18(26)17-14-4-2-3-5-16(14)24-19(20)25-17/h9,21H,2-8,10H2,1H3,(H,23,26)(H2,20,24,25)
• InChIKey: OPJDXXTWJCPRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.355554
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1068764
• LogD (pH = 7.4): -0.57426375
• Log P: 0.9223406
• 摩尔折射率: 101.635 cm^3
• 极化性: 37.54891 Å^3
• 极化表面积: 105.82 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: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -1.73
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 3