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

• ChemBase编号: 817867
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)CN)CC2)N[C@@H](c1ccccc1)C
• Canonical SMILES: NCC(=O)N1CCc2c(CC1)nc(nc2N[C@@H](c1ccccc1)C)CC
• InChI: InChI=1S/C20H27N5O/c1-3-18-23-17-10-12-25(19(26)13-21)11-9-16(17)20(24-18)22-14(2)15-7-5-4-6-8-15/h4-8,14H,3,9-13,21H2,1-2H3,(H,22,23,24)/t14-/m1/s1
• InChIKey: NIWOVVIZCDBQHX-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.912909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5788515
• LogD (pH = 7.4): 1.4306749
• Log P: 2.2403586
• 摩尔折射率: 105.1727 cm^3
• 极化性: 39.606323 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5