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

• ChemBase编号: 627384
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1nccs1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1nccs1
• InChI: InChI=1S/C18H20N6S/c1-24(12-16-21-10-11-25-16)18-13-5-8-19-9-6-14(13)22-17(23-18)15-4-2-3-7-20-15/h2-4,7,10-11,19H,5-6,8-9,12H2,1H3
• InChIKey: IZJHOCDYSUHJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5169562
• LogD (pH = 7.4): 0.67761236
• Log P: 2.7623932
• 摩尔折射率: 110.2294 cm^3
• 极化性: 38.117664 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.52
• LOG S: -2.06
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4