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

• ChemBase编号: 626805
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1c(c(sc1C)CNc1nc(nc2c1CCNCC2)CC1CC1)C
• Canonical SMILES: Cc1nc(c(s1)CNc1nc(CC2CC2)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H25N5S/c1-11-16(24-12(2)21-11)10-20-18-14-5-7-19-8-6-15(14)22-17(23-18)9-13-3-4-13/h13,19H,3-10H2,1-2H3,(H,20,22,23)
• InChIKey: UEFQSYQWIYCQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.8241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8958235
• LogD (pH = 7.4): 0.31729594
• Log P: 2.4425635
• 摩尔折射率: 99.2004 cm^3
• 极化性: 36.97354 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 2.19
• LOG S: -2.57
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5