7-(4-fluorobenzoyl)-N-(1-methoxypropan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 722335
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1ccc(cc1)F)CC2)NC(COC)C
• Canonical SMILES: COCC(Nc1ncnc2c1CCN(CC2)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4O2/c1-13(11-26-2)23-18-16-7-9-24(10-8-17(16)21-12-22-18)19(25)14-3-5-15(20)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: RXMHBERQWGKDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorobenzoyl)-N-(1-methoxypropan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(4-fluorobenzoyl)-N-(1-methoxypropan-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(4-fluorobenzoyl)-N-(2-methoxy-1-methylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.809547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9576072
• LogD (pH = 7.4): 2.0094082
• Log P: 2.0101113
• 摩尔折射率: 99.8795 cm^3
• 极化性: 36.490444 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5