2-(cyclopropylmethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 715838
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N(Cc1ncccc1C)C
• Canonical SMILES: CN(c1nc(CC2CC2)nc2c1CCNCC2)Cc1ncccc1C
• InChI: InChI=1S/C20H27N5/c1-14-4-3-9-22-18(14)13-25(2)20-16-7-10-21-11-8-17(16)23-19(24-20)12-15-5-6-15/h3-4,9,15,21H,5-8,10-13H2,1-2H3
• InChIKey: XIKYBEXCBWGSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-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): -0.036690947
• LogD (pH = 7.4): 1.2258842
• Log P: 3.347002
• 摩尔折射率: 101.7726 cm^3
• 极化性: 38.38538 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: 2.21
• LOG S: -1.24
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5