1-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 677317
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)CCCc1c[nH]nc1)CC2)NC1CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N6O/c1-13-22-17-8-10-25(18(26)4-2-3-14-11-20-21-12-14)9-7-16(17)19(23-13)24-15-5-6-15/h11-12,15H,2-10H2,1H3,(H,20,21)(H,22,23,24)
• InChIKey: BFWYAACSXPNVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: N-cyclopropyl-2-methyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 14.318198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3530251
• LogD (pH = 7.4): 1.745803
• Log P: 1.7540661
• 摩尔折射率: 102.9772 cm^3
• 极化性: 37.856487 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