7-(1H-imidazol-4-ylmethyl)-N-[(1-methylpiperidin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 828652
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c12c(ncnc1CCN(Cc1nc[nH]c1)CC2)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNc1ncnc2c1CCN(CC2)Cc1nc[nH]c1
• InChI: InChI=1S/C19H29N7/c1-25-7-3-2-4-16(25)11-21-19-17-5-8-26(12-15-10-20-13-22-15)9-6-18(17)23-14-24-19/h10,13-14,16H,2-9,11-12H2,1H3,(H,20,22)(H,21,23,24)
• InChIKey: LTLHHVOMFSQBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-imidazol-4-ylmethyl)-N-[(1-methylpiperidin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1H-imidazol-4-ylmethyl)-N-[(1-methylpiperidin-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(1H-imidazol-4-ylmethyl)-N-[(1-methylpiperidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.90866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.218543
• LogD (pH = 7.4): -0.66592616
• Log P: 1.0329937
• 摩尔折射率: 106.1356 cm^3
• 极化性: 39.618137 Å^3
• 极化表面积: 72.97 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.55
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5