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

• ChemBase编号: 752005
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(nc2c(c1NCc1n(nc(c1)C)C)CCN(CC2)C)c1occc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1cc(nn1C)C)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-13-11-14(25(3)23-13)12-20-18-15-6-8-24(2)9-7-16(15)21-19(22-18)17-5-4-10-26-17/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,21,22)
• InChIKey: PFZXIUOXFCPOTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.028126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8116967
• LogD (pH = 7.4): 0.9691296
• Log P: 2.0953283
• 摩尔折射率: 125.0461 cm^3
• 极化性: 38.440434 Å^3
• 极化表面积: 72.01 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.5
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 4