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

• ChemBase编号: 830961
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(c2c(nc1N)CCN(C(=O)C(N)C)CC2)NCCC1=CCCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NCCC1=CCCCC1)N)C(N)C
• InChI: InChI=1S/C19H30N6O/c1-13(20)18(26)25-11-8-15-16(9-12-25)23-19(21)24-17(15)22-10-7-14-5-3-2-4-6-14/h5,13H,2-4,6-12,20H2,1H3,(H3,21,22,23,24)
• InChIKey: AWIQGAOQDIGYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(2-amino-4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)propan-1-one
• IUPAC传统名: 2-amino-1-(2-amino-4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)propan-1-one
• 别名: 7-(2-aminopropanoyl)-N~4~-(2-cyclohex-1-en-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.72371
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5841513
• LogD (pH = 7.4): 0.11617289
• Log P: 1.2134485
• 摩尔折射率: 107.3033 cm^3
• 极化性: 39.471584 Å^3
• 极化表面积: 110.16 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: 3
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5