1-[4-(cyclobutylamino)-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-hydroxyethan-1-one

• ChemBase编号: 674236
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)CO)CC2)NC1CCC1
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)nc(nc2NC1CCC1)CC
• InChI: InChI=1S/C16H24N4O2/c1-2-14-18-13-7-9-20(15(22)10-21)8-6-12(13)16(19-14)17-11-4-3-5-11/h11,21H,2-10H2,1H3,(H,17,18,19)
• InChIKey: TVEVQSTTYUTJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclobutylamino)-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[4-(cyclobutylamino)-2-ethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
• 别名: 2-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.763173
• LogD (pH = 7.4): 1.0615654
• Log P: 1.0670905
• 摩尔折射率: 86.296 cm^3
• 极化性: 32.085648 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.61
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4