N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 500154
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(nc2c(c1NCc1c([nH]nc1C)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1[nH]nc(c1CNc1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C18H22N6O/c1-11-14(12(2)24-23-11)10-20-17-13-5-7-19-8-6-15(13)21-18(22-17)16-4-3-9-25-16/h3-4,9,19H,5-8,10H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: CUXFOUKIMBFYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): -0.14828806
• Log P: 1.9326831
• 摩尔折射率: 109.8076 cm^3
• 极化性: 36.60141 Å^3
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.0455885
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3482112

Provided by Chembridge

• Log P: 0.62
• LOG S: -1.19
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3