N-ethyl-2-methyl-4-{[(1S)-1-phenylethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 514319
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)NCC)CC2)N[C@H](c1ccccc1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(CC1)c(nc(n2)C)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-4-21-20(26)25-12-10-17-18(11-13-25)23-15(3)24-19(17)22-14(2)16-8-6-5-7-9-16/h5-9,14H,4,10-13H2,1-3H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
• InChIKey: QLMKOSZBYGCJCI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-4-{[(1S)-1-phenylethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-4-{[(1S)-1-phenylethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-ethyl-2-methyl-4-{[(1S)-1-phenylethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.8081043
• Log P: 2.815761
• 摩尔折射率: 105.5081 cm^3
• 极化性: 39.215065 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.940205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4341135

Provided by Chembridge

• Log P: 3.2
• LOG S: -4.51
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2