1-[2-(cyclopropylmethyl)-4-{[2-(1H-pyrazol-4-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 569471
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)CC1CC1)NCCc1c[nH]nc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCc1c[nH]nc1)CC1CC1
• InChI: InChI=1S/C19H26N6O/c1-13(26)25-8-5-16-17(6-9-25)23-18(10-14-2-3-14)24-19(16)20-7-4-15-11-21-22-12-15/h11-12,14H,2-10H2,1H3,(H,21,22)(H,20,23,24)
• InChIKey: IPVLDZMXPJUBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-4-{[2-(1H-pyrazol-4-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-4-{[2-(1H-pyrazol-4-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(cyclopropylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.51549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3014519
• LogD (pH = 7.4): 1.5736663
• Log P: 1.5785326
• 摩尔折射率: 103.184 cm^3
• 极化性: 37.78067 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6