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

• ChemBase编号: 628901
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c12c(nc(nc1CCN(Cc1cscc1)CC2)C)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc(C)nc2c1CCN(CC2)Cc1cscc1)C
• InChI: InChI=1S/C18H27N5S/c1-14-20-17-5-9-23(12-15-6-11-24-13-15)8-4-16(17)18(21-14)19-7-10-22(2)3/h6,11,13H,4-5,7-10,12H2,1-3H3,(H,19,20,21)
• InChIKey: HBEVDGBWBYUHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N,N-dimethyl-N'-[2-methyl-7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5589778
• LogD (pH = 7.4): -2.742895E-4
• Log P: 2.5156786
• 摩尔折射率: 103.621 cm^3
• 极化性: 38.42029 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.64
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6