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

• ChemBase编号: 475447
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)Cc1ccncc1)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)Nc1nc(C)nc2c1CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5/c1-14(17-3-4-17)22-20-18-7-11-25(13-16-5-9-21-10-6-16)12-8-19(18)23-15(2)24-20/h5-6,9-10,14,17H,3-4,7-8,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: SAUPEDIUVFBKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24607824
• LogD (pH = 7.4): 1.7500678
• Log P: 2.7074974
• 摩尔折射率: 102.7 cm^3
• 极化性: 38.462746 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -1.48
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5