4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-amino-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 532770
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(N2C[C@@H]3[C@H](C2)CC=CC3)nc(nc2c1CCN(C(=O)N(C)C)CC2)N
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1C[C@@H]2[C@H](C1)CC=CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)19(26)24-9-7-15-16(8-10-24)21-18(20)22-17(15)25-11-13-5-3-4-6-14(13)12-25/h3-4,13-14H,5-12H2,1-2H3,(H2,20,21,22)/t13-,14+
• InChIKey: CQEUGNJPXSXDLS-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-amino-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-N,N-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-amino-4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-N,N-dimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 16.697762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38942188
• LogD (pH = 7.4): 1.382308
• Log P: 1.4418006
• 摩尔折射率: 105.8822 cm^3
• 极化性: 38.360184 Å^3

Provided by Chembridge

• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.79