4-[3-(morpholin-4-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 717161
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(N2CC(C2)N2CCOCC2)nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc(N2CC(C2)N2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H24N6O/c16-15-18-13-2-4-17-3-1-12(13)14(19-15)21-9-11(10-21)20-5-7-22-8-6-20/h11,17H,1-10H2,(H2,16,18,19)
• InChIKey: CCRRJNLBNYTACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholin-4-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[3-(morpholin-4-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(3-morpholin-4-ylazetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.57362
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7570198
• LogD (pH = 7.4): -1.9711428
• Log P: 0.20720507
• 摩尔折射率: 87.6404 cm^3
• 极化性: 32.48666 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: 0.42
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2