N2-cyclopropyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 739992
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: n1c(nc2c(c1NCc1nc(sc1)C)CCNCC2)NC1CC1
• Canonical SMILES: Cc1scc(n1)CNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H22N6S/c1-10-19-12(9-23-10)8-18-15-13-4-6-17-7-5-14(13)21-16(22-15)20-11-2-3-11/h9,11,17H,2-8H2,1H3,(H2,18,20,21,22)
• InChIKey: WAHPAOJQFZGOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.07615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2966123
• LogD (pH = 7.4): -0.9305084
• Log P: 1.2386243
• 摩尔折射率: 95.0549 cm^3
• 极化性: 34.603542 Å^3
• 极化表面积: 74.76 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: 3
• Log P: -0.03
• LOG S: -0.58
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5