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

• ChemBase编号: 442550
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)N(Cc1cscc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C19H21N5S/c1-24(12-14-6-11-25-13-14)19-16-4-9-21-10-5-17(16)22-18(23-19)15-2-7-20-8-3-15/h2-3,6-8,11,13,21H,4-5,9-10,12H2,1H3
• InChIKey: PRZCJEXZYGFAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-2-pyridin-4-yl-N-(3-thienylmethyl)-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): 0.06801164
• LogD (pH = 7.4): 1.2550771
• Log P: 3.3622193
• 摩尔折射率: 113.1718 cm^3
• 极化性: 38.982983 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.74
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4