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

• ChemBase编号: 322305
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1cscc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C19H21N5S/c1-24(12-14-7-11-25-13-14)19-15-5-9-20-10-6-16(15)22-18(23-19)17-4-2-3-8-21-17/h2-4,7-8,11,13,20H,5-6,9-10,12H2,1H3
• InChIKey: IVCCNAWPYZPVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-2-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-2-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-2-pyridin-2-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): 0.47004718
• LogD (pH = 7.4): 1.6639911
• Log P: 3.7493324
• 摩尔折射率: 112.7998 cm^3
• 极化性: 38.991467 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: 2.5
• LOG S: -2.89
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4