4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 320346
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)CCn2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H29N7/c1-14-22-9-13-25(14)10-4-15-5-11-26(12-6-15)18-16-2-7-21-8-3-17(16)23-19(20)24-18/h9,13,15,21H,2-8,10-12H2,1H3,(H2,20,23,24)
• InChIKey: UEFTWNNRVGDYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.577894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2589512
• LogD (pH = 7.4): -1.0329155
• Log P: 1.3841878
• 摩尔折射率: 106.1548 cm^3
• 极化性: 39.076492 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.25
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4