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

• ChemBase编号: 629187
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1cccnc1)Cc1n[nH]cc1
• InChI: InChI=1S/C18H21N7/c1-25(12-14-4-10-21-24-14)18-15-5-8-19-9-6-16(15)22-17(23-18)13-3-2-7-20-11-13/h2-4,7,10-11,19H,5-6,8-9,12H2,1H3,(H,21,24)
• InChIKey: MAMRKTPZNPCZQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2038143
• LogD (pH = 7.4): -0.010439702
• Log P: 2.090969
• 摩尔折射率: 109.2312 cm^3
• 极化性: 37.143715 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 0.93
• LOG S: -1.43
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4