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

• ChemBase编号: 327475
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)Cn2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N7/c1-13-21-8-11-25(13)12-14-4-9-24(10-5-14)17-15-2-6-20-7-3-16(15)22-18(19)23-17/h8,11,14,20H,2-7,9-10,12H2,1H3,(H2,19,22,23)
• InChIKey: PDARXKSIJNNPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]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: 17.577892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6253011
• LogD (pH = 7.4): -1.3987472
• Log P: 1.0175729
• 摩尔折射率: 101.4768 cm^3
• 极化性: 37.23663 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.18
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 3