N,N,2-trimethyl-4-[4-(prop-2-en-1-yl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 436009
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N(C)C)CC2)N1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)c1nc(C)nc2c1CCN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H30N6O/c1-5-8-23-11-13-24(14-12-23)18-16-6-9-25(19(26)22(3)4)10-7-17(16)20-15(2)21-18/h5H,1,6-14H2,2-4H3
• InChIKey: ZSHULVPFWOWKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-4-[4-(prop-2-en-1-yl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N,N,2-trimethyl-4-[4-(prop-2-en-1-yl)piperazin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 4-(4-allylpiperazin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18764617
• LogD (pH = 7.4): 1.6464437
• Log P: 1.7692093
• 摩尔折射率: 106.0724 cm^3
• 极化性: 39.391148 Å^3
• 极化表面积: 55.81 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: 1.46
• LOG S: -3.06
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3