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

• ChemBase编号: 316807
• 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)CC1C=CCC1)CC2)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc(N)nc2c1CCN(CC2)C(=O)CC1C=CCC1)C
• InChI: InChI=1S/C19H30N6O/c1-24(2)12-9-21-18-15-7-10-25(11-8-16(15)22-19(20)23-18)17(26)13-14-5-3-4-6-14/h3,5,14H,4,6-13H2,1-2H3,(H3,20,21,22,23)
• InChIKey: WFWCLWJZSJDPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.721935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1281939
• LogD (pH = 7.4): -0.42858946
• Log P: 1.0077534
• 摩尔折射率: 108.4887 cm^3
• 极化性: 39.47156 Å^3
• 极化表面积: 87.38 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: 2.04
• LOG S: -3.56
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6