N,2-dimethyl-7-(morpholine-4-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 847411
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N1CCOCC1)CC2)N(CC=C)C
• Canonical SMILES: C=CCN(c1nc(C)nc2c1CCN(CC2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H27N5O2/c1-4-7-21(3)17-15-5-8-22(9-6-16(15)19-14(2)20-17)18(24)23-10-12-25-13-11-23/h4H,1,5-13H2,2-3H3
• InChIKey: PABSJPOSJQRENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-7-(morpholine-4-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N,2-dimethyl-7-(morpholine-4-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-N,2-dimethyl-7-(morpholin-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3016932
• LogD (pH = 7.4): 1.6426007
• Log P: 1.649276
• 摩尔折射率: 99.0968 cm^3
• 极化性: 36.73118 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3